From zaldolam at email.uark.edu Mon Nov 3 20:13:14 2014 From: zaldolam at email.uark.edu (Zeina Al-Dolami) Date: Mon, 3 Nov 2014 13:13:14 -0600 Subject: [Wannier] no lead.wout data Message-ID: Dr.Arash, Thanks so much for your response. I have run example 2 and there was no output data. An empty file, lead.wout, was generated. Below is the serial job script that I have used to run wannier90.x. Please let me know what I miss. Thanks in advance Zeina Al-Dolami PhD Candidate in MEPH University of Arkansas Fayetteville, AR 72703 #/bin/sh #PBS -N serialjob #PBS -q serial8core #PBS -j oe #PBS -m abe #PBS -M zaldolam at uark.edu #PBS -o wannier.$PBS_JOBID.serial8core #PBS -l nodes=1:ppn=1 #PBS -l walltime=01:00:00 cd $PBS_O_WORKDIR /share/apps/espresso/espresso-5.1/bin/wannier90.x lead.wout -------------- next part -------------- An HTML attachment was scrubbed... URL: From wmh1987 at mit.edu Mon Nov 3 21:06:26 2014 From: wmh1987 at mit.edu (Menghao Wu) Date: Mon, 3 Nov 2014 20:06:26 +0000 Subject: [Wannier] questions about quantum anomalous Hall conductivity Message-ID: <35295BA7BC3D7D45A921BDB8746A03258EAC8823@OC11EXPO29.exchange.mit.edu> Dear Wannier developers & experts, I am trying to calculate quantum anomalous Hall conductivity by using VASP+Wannier90.x+postw90.x, may I ask some questions: 1. Why the unit of ahc Anomalous Hall conductivity is S/cm? von Klitzing constant RK = h/e2 = 25812.807557?, I think the unit of [\sigma = \frac{I_\text{channel}}{V_\text{Hall}} = \nu \; \frac{e^2}{h},] should be S or ?-1 in all previous report I read. Why this conductivity is S over a length? 2. As I set in .win file: fermi_energy_min = -2.685 fermi_energy_max = -2.485 berry = true berry_task = ahc berry_kmesh = 25 25 1 In the oupt .ahc. file I get: -2.685000 -0.009966 -0.000345 -69.735021 -2.675000 -0.005905 -0.002186 -89.967445 -2.665000 -0.002600 -0.001902 -266.247099 -2.655000 0.002155 -0.003784 -266.146173 ...... -2.495000 0.011176 0.013206 51.615581 -2.485000 0.014227 0.010831 32.024074 But the grid of fermi energy is constantly 0.01eV no matter how I tune the fermi_energy min and max. I cannot find any tag in manual on making it denser. But I need a much denser plot to show the plateau of AHC. Is there any tag setup that can make it denser? 3. Seems only wannier90-2.0 has postw90.x dealing with berry curvature, but as I first run vasp, it finishes without generating *eig,*mmn files, and if I then run wannier90, .werr comes out asking for *eig, *mmn files so I cannot continue. But for wannier90-1.2, the first step by vasp will generate *eig, *mmn files and everything goes smoothly. So the problem is, will it be ok I first run vasp+ wannier90.x in --1.2 version, and the use postw90.x in --2.0 version? Or is there anyway to solve the problems in the first step that vaspwannier90--2.0.0 cannot generate *eig,*mmn files? 4. It was reported that Wannier90 can be used to calculate the edge Green?s function of the semi-infinite lattice using the recursive method: http://pubs.acs.org/doi/full/10.1021/nl401147u But I cannot find such function in the manual. Is there any tag setup that can calculate edge state of semi-infinite systems? Thank you very much and your help is highly appreciated! Best regards Wu -------------- next part -------------- An HTML attachment was scrubbed... URL: From giovanni.pizzi at epfl.ch Mon Nov 3 21:38:21 2014 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Mon, 03 Nov 2014 21:38:21 +0100 Subject: [Wannier] R: no lead.wout data Message-ID: <5rqrjqt4qjvcp2jeibsqk5u8.1415046921500@email.android.com> Dear Zeina,? Change "wannier90.x lead.wout" to "wannier90.x lead.win"? In fact, wannier90 wants the input file as a command line parameter and not in standard input. Similarly, the output file lead.wout is automatically generated; adding the stdout redirection to the same file will overwrite it with the standard output, that is empty, hence the empty file.? Giovanni? --? Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 340 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland)? Phone: +41 21 69 31124 -------- Messaggio originale -------- Da: Zeina Al-Dolami Data: A: wannier at quantum-espresso.org Oggetto: [Wannier] no lead.wout data Dr.Arash, Thanks so much for your response. I have run example 2 and there was no output data. An empty file, lead.wout, was generated. Below is the serial job script that I have used to run wannier90.x. Please let me know what I miss. Thanks in advance Zeina Al-Dolami PhD Candidate in MEPH University of Arkansas Fayetteville, AR 72703 #/bin/sh #PBS -N serialjob #PBS -q serial8core #PBS -j oe #PBS -m abe #PBS -M zaldolam at uark.edu #PBS -o wannier.$PBS_JOBID.serial8core #PBS -l nodes=1:ppn=1 #PBS -l walltime=01:00:00 cd $PBS_O_WORKDIR /share/apps/espresso/espresso-5.1/bin/wannier90.x lead.wout -------------- next part -------------- An HTML attachment was scrubbed... URL: From zaldolam at email.uark.edu Mon Nov 3 22:06:09 2014 From: zaldolam at email.uark.edu (Zeina Al-Dolami) Date: Mon, 3 Nov 2014 15:06:09 -0600 Subject: [Wannier] not generating lead.wout after modification Message-ID: Dear Giovanni, Thanks so much for your quick response. I followed what you mentioned, but the file lead.wout was not generated. The job script is shown below. What is the problem? Is it installation issue or something else? Please let me know if you have any idea or suggestions. Many thanks in advance. Thanks to everyone who is willing to help Zeina Al-Dolami PhD Candidate in MEPH University of Arkansas Fayetteville, AR 72703 #/bin/sh #PBS -N serialjob #PBS -q serial8core #PBS -j oe #PBS -m abe #PBS -M zaldolam at uark.edu #PBS -o wannier.$PBS_JOBID.serial8core #PBS -l nodes=1:ppn=1 #PBS -l walltime=01:00:00 #submitted from cd $PBS_O_WORKDIR #run program /share/apps/espresso/espresso-5.1/bin/wannier90.x lead.win -------------- next part -------------- An HTML attachment was scrubbed... URL: From a.mostofi at imperial.ac.uk Mon Nov 3 22:12:47 2014 From: a.mostofi at imperial.ac.uk (Mostofi, Arash) Date: Mon, 3 Nov 2014 21:12:47 +0000 Subject: [Wannier] not generating lead.wout after modification In-Reply-To: References: Message-ID: <50BF26D2-1FD5-4D94-AE94-A5BCA383829C@imperial.ac.uk> Dear Zeina, Please try again but without the ?.win? on the end, i.e., /share/apps/espresso/espresso-5.1/bin/wannier90.x lead The code assumes that the file extension is .win, so in your earlier attempt it is probably looking for an input file called lead.win.win. Best wishes, Arash ? Dr Arash Mostofi ? www.mostofigroup.org Imperial College London Director, Thomas Young Centre @Imperial Assistant Director, CDT in Theory & Simulation of Materials Warden, Wilkinson & Weeks Hall On 3 Nov 2014, at 21:06, Zeina Al-Dolami > wrote: Dear Giovanni, Thanks so much for your quick response. I followed what you mentioned, but the file lead.wout was not generated. The job script is shown below. What is the problem? Is it installation issue or something else? Please let me know if you have any idea or suggestions. Many thanks in advance. Thanks to everyone who is willing to help Zeina Al-Dolami PhD Candidate in MEPH University of Arkansas Fayetteville, AR 72703 #/bin/sh #PBS -N serialjob #PBS -q serial8core #PBS -j oe #PBS -m abe #PBS -M zaldolam at uark.edu #PBS -o wannier.$PBS_JOBID.serial8core #PBS -l nodes=1:ppn=1 #PBS -l walltime=01:00:00 #submitted from cd $PBS_O_WORKDIR #run program /share/apps/espresso/espresso-5.1/bin/wannier90.x lead.win _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -------------- next part -------------- An HTML attachment was scrubbed... URL: From a.mostofi at imperial.ac.uk Mon Nov 3 22:17:28 2014 From: a.mostofi at imperial.ac.uk (Mostofi, Arash) Date: Mon, 3 Nov 2014 21:17:28 +0000 Subject: [Wannier] questions about quantum anomalous Hall conductivity In-Reply-To: <35295BA7BC3D7D45A921BDB8746A03258EAC8823@OC11EXPO29.exchange.mit.edu> References: <35295BA7BC3D7D45A921BDB8746A03258EAC8823@OC11EXPO29.exchange.mit.edu> Message-ID: <437D8F28-8959-450B-86CA-D8DC8DBF54F7@imperial.ac.uk> Dear Wu, I can answer some of your queries: 1. I believe the difference should be related to whether you are referring the conductance (units of S) or conductivity (units of S/m). 2. Try setting fermi_energy_step in the input file. The default value is 0.01 eV. 3. I?m not familiar with the VASP interface so I won?t speculate on why it might not be writing those files. But in case you had not realised, with wannier90 v2.0.0 there are now two executables that you can compile: one a serial executable (wannier90.x, obtained via ?make wannier?) for first performing the spread minimisation, calculating the Wannier functions, and a few other things (i.e. pretty much everything that wannier90-1.2 does); the other a parallel executable (postw90.x, obtained via ?make post?) that calculates several further properties (DoS, Berry curvature etc - see the user guide for full details.) And finally, please don?t forget to sign off with your affiliation! Best wishes, Arash ? Dr Arash Mostofi ? www.mostofigroup.org Imperial College London Director, Thomas Young Centre @Imperial Assistant Director, CDT in Theory & Simulation of Materials Warden, Wilkinson & Weeks Hall On 3 Nov 2014, at 20:06, Menghao Wu > wrote: Dear Wannier developers & experts, I am trying to calculate quantum anomalous Hall conductivity by using VASP+Wannier90.x+postw90.x, may I ask some questions: 1. Why the unit of ahc Anomalous Hall conductivity is S/cm? von Klitzing constant RK = h/e2 = 25812.807557?, I think the unit of [\sigma = \frac{I_\text{channel}}{V_\text{Hall}} = \nu \; \frac{e^2}{h},] should be S or ?-1 in all previous report I read. Why this conductivity is S over a length? 2. As I set in .win file: fermi_energy_min = -2.685 fermi_energy_max = -2.485 berry = true berry_task = ahc berry_kmesh = 25 25 1 In the oupt .ahc. file I get: -2.685000 -0.009966 -0.000345 -69.735021 -2.675000 -0.005905 -0.002186 -89.967445 -2.665000 -0.002600 -0.001902 -266.247099 -2.655000 0.002155 -0.003784 -266.146173 ...... -2.495000 0.011176 0.013206 51.615581 -2.485000 0.014227 0.010831 32.024074 But the grid of fermi energy is constantly 0.01eV no matter how I tune the fermi_energy min and max. I cannot find any tag in manual on making it denser. But I need a much denser plot to show the plateau of AHC. Is there any tag setup that can make it denser? 3. Seems only wannier90-2.0 has postw90.x dealing with berry curvature, but as I first run vasp, it finishes without generating *eig,*mmn files, and if I then run wannier90, .werr comes out asking for *eig, *mmn files so I cannot continue. But for wannier90-1.2, the first step by vasp will generate *eig, *mmn files and everything goes smoothly. So the problem is, will it be ok I first run vasp+ wannier90.x in --1.2 version, and the use postw90.x in --2.0 version? Or is there anyway to solve the problems in the first step that vaspwannier90--2.0.0 cannot generate *eig,*mmn files? 4. It was reported that Wannier90 can be used to calculate the edge Green?s function of the semi-infinite lattice using the recursive method: http://pubs.acs.org/doi/full/10.1021/nl401147u But I cannot find such function in the manual. Is there any tag setup that can calculate edge state of semi-infinite systems? Thank you very much and your help is highly appreciated! Best regards Wu _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -------------- next part -------------- An HTML attachment was scrubbed... URL: From giovanni.pizzi at epfl.ch Mon Nov 3 22:34:45 2014 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Mon, 3 Nov 2014 21:34:45 +0000 Subject: [Wannier] not generating lead.wout after modification In-Reply-To: <50BF26D2-1FD5-4D94-AE94-A5BCA383829C@imperial.ac.uk> References: <50BF26D2-1FD5-4D94-AE94-A5BCA383829C@imperial.ac.uk> Message-ID: <84F88C24-5BF2-4764-8BA3-95250632AF51@epfl.ch> Dear Zeina, to follow up on Arash's reply: indeed, you need to do what Arash suggests, as you are probably using Wannier90 v. 1.2, since you are using Wannier90 installed by Quantum Espresso. If you still have problems, please check (and in case you don't understand the error, post it too) also the content of the lead.werr file and possibly also the standard output and error files from your scheduler ("wannier.$PBS_JOBID.serial8core" as specified in your file). I would also suggest you to install v. 2.0 instead from www.wannier.org which has many new features, and a few improvements (and, among other things, it now accepts both syntaxes 'wannier90.x lead' and 'wannier90.x lead.win'). Best, Giovanni On 3 Nov 2014, at 22:12, Mostofi, Arash wrote: Dear Zeina, Please try again but without the ?.win? on the end, i.e., /share/apps/espresso/espresso-5.1/bin/wannier90.x lead The code assumes that the file extension is .win, so in your earlier attempt it is probably looking for an input file called lead.win.win. Best wishes, Arash ? Dr Arash Mostofi ? www.mostofigroup.org Imperial College London Director, Thomas Young Centre @Imperial Assistant Director, CDT in Theory & Simulation of Materials Warden, Wilkinson & Weeks Hall On 3 Nov 2014, at 21:06, Zeina Al-Dolami > wrote: Dear Giovanni, Thanks so much for your quick response. I followed what you mentioned, but the file lead.wout was not generated. The job script is shown below. What is the problem? Is it installation issue or something else? Please let me know if you have any idea or suggestions. Many thanks in advance. Thanks to everyone who is willing to help Zeina Al-Dolami PhD Candidate in MEPH University of Arkansas Fayetteville, AR 72703 #/bin/sh #PBS -N serialjob #PBS -q serial8core #PBS -j oe #PBS -m abe #PBS -M zaldolam at uark.edu #PBS -o wannier.$PBS_JOBID.serial8core #PBS -l nodes=1:ppn=1 #PBS -l walltime=01:00:00 #submitted from cd $PBS_O_WORKDIR #run program /share/apps/espresso/espresso-5.1/bin/wannier90.x lead.win _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -------------- next part -------------- An HTML attachment was scrubbed... URL: From wmh1987 at mit.edu Tue Nov 4 00:22:45 2014 From: wmh1987 at mit.edu (Menghao Wu) Date: Mon, 3 Nov 2014 23:22:45 +0000 Subject: [Wannier] =?gb2312?b?tPC4tDogIHF1ZXN0aW9ucyBhYm91dCBxdWFudHVtIGFu?= =?gb2312?b?b21hbG91cyBIYWxsIGNvbmR1Y3Rpdml0eQ==?= In-Reply-To: <437D8F28-8959-450B-86CA-D8DC8DBF54F7@imperial.ac.uk> References: <35295BA7BC3D7D45A921BDB8746A03258EAC8823@OC11EXPO29.exchange.mit.edu>, <437D8F28-8959-450B-86CA-D8DC8DBF54F7@imperial.ac.uk> Message-ID: <35295BA7BC3D7D45A921BDB8746A03258EAC9870@OC11EXPO29.exchange.mit.edu> Dear Dr.Mostofi , Thank you very much for your kind help! I have got wannier90.x and postw90.x in 2.0.0 version. But even with the same input files, for version 1.2, *mmn, *eig files will be automatically generated after vasp run so I can continue the next step for wannier90.x; but for version 2.0.0, after vasp run finishes, no files like *mmn, *eig are generated; so if I continue the wannier90.x step, .wout will show: Error: Problem opening input file wannier90.mmn I have no idea in which step can .mmn, .eig, .chk files be generated in 2.0.0 version ? Best regards Wu MIT Department of NSE ________________________________ ???: Wannier [wannier-bounces at quantum-espresso.org] ?? Mostofi, Arash [a.mostofi at imperial.ac.uk] ????: 2014?11?3? 16:17 ???: wannier at quantum-espresso.org ??: Re: [Wannier] questions about quantum anomalous Hall conductivity Dear Wu, I can answer some of your queries: 1. I believe the difference should be related to whether you are referring the conductance (units of S) or conductivity (units of S/m). 2. Try setting fermi_energy_step in the input file. The default value is 0.01 eV. 3. I?m not familiar with the VASP interface so I won?t speculate on why it might not be writing those files. But in case you had not realised, with wannier90 v2.0.0 there are now two executables that you can compile: one a serial executable (wannier90.x, obtained via ?make wannier?) for first performing the spread minimisation, calculating the Wannier functions, and a few other things (i.e. pretty much everything that wannier90-1.2 does); the other a parallel executable (postw90.x, obtained via ?make post?) that calculates several further properties (DoS, Berry curvature etc - see the user guide for full details.) And finally, please don?t forget to sign off with your affiliation! Best wishes, Arash ? Dr Arash Mostofi ? www.mostofigroup.org Imperial College London Director, Thomas Young Centre @Imperial Assistant Director, CDT in Theory & Simulation of Materials Warden, Wilkinson & Weeks Hall On 3 Nov 2014, at 20:06, Menghao Wu > wrote: Dear Wannier developers & experts, I am trying to calculate quantum anomalous Hall conductivity by using VASP+Wannier90.x+postw90.x, may I ask some questions: 1. Why the unit of ahc Anomalous Hall conductivity is S/cm? von Klitzing constant RK = h/e2 = 25812.807557?, I think the unit of [\sigma = \frac{I_\text{channel}}{V_\text{Hall}} = \nu \; \frac{e^2}{h},] should be S or ?-1 in all previous report I read. Why this conductivity is S over a length? 2. As I set in .win file: fermi_energy_min = -2.685 fermi_energy_max = -2.485 berry = true berry_task = ahc berry_kmesh = 25 25 1 In the oupt .ahc. file I get: -2.685000 -0.009966 -0.000345 -69.735021 -2.675000 -0.005905 -0.002186 -89.967445 -2.665000 -0.002600 -0.001902 -266.247099 -2.655000 0.002155 -0.003784 -266.146173 ...... -2.495000 0.011176 0.013206 51.615581 -2.485000 0.014227 0.010831 32.024074 But the grid of fermi energy is constantly 0.01eV no matter how I tune the fermi_energy min and max. I cannot find any tag in manual on making it denser. But I need a much denser plot to show the plateau of AHC. Is there any tag setup that can make it denser? 3. Seems only wannier90-2.0 has postw90.x dealing with berry curvature, but as I first run vasp, it finishes without generating *eig,*mmn files, and if I then run wannier90, .werr comes out asking for *eig, *mmn files so I cannot continue. But for wannier90-1.2, the first step by vasp will generate *eig, *mmn files and everything goes smoothly. So the problem is, will it be ok I first run vasp+ wannier90.x in --1.2 version, and the use postw90.x in --2.0 version? Or is there anyway to solve the problems in the first step that vaspwannier90--2.0.0 cannot generate *eig,*mmn files? 4. It was reported that Wannier90 can be used to calculate the edge Green?s function of the semi-infinite lattice using the recursive method: http://pubs.acs.org/doi/full/10.1021/nl401147u But I cannot find such function in the manual. Is there any tag setup that can calculate edge state of semi-infinite systems? Thank you very much and your help is highly appreciated! Best regards Wu _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -------------- next part -------------- An HTML attachment was scrubbed... URL: From sharmajncasr at gmail.com Tue Nov 4 09:22:59 2014 From: sharmajncasr at gmail.com (SRKC Sharma Yamijala) Date: Tue, 4 Nov 2014 13:52:59 +0530 Subject: [Wannier] Formcheck utility and converged projectors Message-ID: Dear wannier90 member, >From where I can get the converged projectors? If they are written in the .chk file how to get them in the formatted way. Kindly, help. Sincerely, Sharma. ******************************************************** *Chaitanya Sharma,* *Prof. Pati'*s group, Chemistry and Physics Materials unit, JNCASR, BANGLORE, Lab:: (080-2208) 2581, 2809 https://sites.google.com/site/sharmasrkcyamijala/ ********************************************************* -------------- next part -------------- An HTML attachment was scrubbed... URL: From pang.r at sustc.edu.cn Thu Nov 6 02:42:42 2014 From: pang.r at sustc.edu.cn (Pang Rui) Date: Thu, 06 Nov 2014 09:42:42 +0800 Subject: [Wannier] =?utf-8?q?How_are_the_WFs_in_hr=2Edat_arranged=3F?= Message-ID: Dear all I am a new user to W90. I followed example10 and get the corresponding hr.dat. But I am puzzled with the order of the wannier functions. In the example, the atomic position was gave as C2 0.0000000000 0.0000000000 0.2500000000 C1 0.0000000000 0.0000000000 0.7500000000 C1 0.3333333333 0.6666666667 0.2500000000 C2 -0.3333333333 -0.6666666667 0.7500000000 But in the projection block, the projections was given as C1:sp2;pz C2:pz So my question is,how the code dicide the order of these 10 WFs in hr.dat?how can I determine which WF is corresponding pz of the first C2,for example? In R=0,I found the following four group of data 0 0 0 10 4 -2.985233 0 0 0 0 9 8 -2.985233 0 0 0 0 8 9 -2.985233 0 0 0 0 4 10 -2.985233 0 which are quite close to the nearest neibough hopping integral of graphene. I guess they are pz hopping interals of the corresponding atoms. But I am confused with the way that the code arranged them, and it seems that the answer cannot be found in the userguide. Could someone help me? -- PostDoc Department of Physics, South University of Science and Technology of China Shenzhen, Guangdong, PRC, 518500 From a.mostofi at imperial.ac.uk Thu Nov 6 10:27:31 2014 From: a.mostofi at imperial.ac.uk (Mostofi, Arash) Date: Thu, 6 Nov 2014 09:27:31 +0000 Subject: [Wannier] How are the WFs in hr.dat arranged? In-Reply-To: References: Message-ID: <16BF6F06-B5C8-4D47-93B9-F6BE25C93C8D@imperial.ac.uk> Dear Pang Rui, The order of the Wannier functions in *_hr.dat is the same as the order they appear in the *.wout output file at the end of the wannierisation procedure. There is no correspondence to the order in which the atomic positions are specified in *.win, nor is there necessarily any correspondence to the order in which the projections are specified in *.win. The positions of the WF centres are reported in *.wout and this will tell you which WF is associated with which atom. Hope this helps, Arash ? Dr Arash Mostofi ? www.mostofigroup.org Imperial College London Director, Thomas Young Centre @Imperial Assistant Director, CDT in Theory & Simulation of Materials Warden, Wilkinson & Weeks Hall On 6 Nov 2014, at 01:42, Pang Rui > wrote: Dear all I am a new user to W90. I followed example10 and get the corresponding hr.dat. But I am puzzled with the order of the wannier functions. In the example, the atomic position was gave as C2 0.0000000000 0.0000000000 0.2500000000 C1 0.0000000000 0.0000000000 0.7500000000 C1 0.3333333333 0.6666666667 0.2500000000 C2 -0.3333333333 -0.6666666667 0.7500000000 But in the projection block, the projections was given as C1:sp2;pz C2:pz So my question is,how the code dicide the order of these 10 WFs in hr.dat?how can I determine which WF is corresponding pz of the first C2,for example? In R=0,I found the following four group of data 0 0 0 10 4 -2.985233 0 0 0 0 9 8 -2.985233 0 0 0 0 8 9 -2.985233 0 0 0 0 4 10 -2.985233 0 which are quite close to the nearest neibough hopping integral of graphene. I guess they are pz hopping interals of the corresponding atoms. But I am confused with the way that the code arranged them, and it seems that the answer cannot be found in the userguide. Could someone help me? -- PostDoc Department of Physics, South University of Science and Technology of China Shenzhen, Guangdong, PRC, 518500 _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -------------- next part -------------- An HTML attachment was scrubbed... URL: From sharmajncasr at gmail.com Thu Nov 6 18:08:09 2014 From: sharmajncasr at gmail.com (SRKC Sharma Yamijala) Date: Thu, 6 Nov 2014 22:38:09 +0530 Subject: [Wannier] How are the WFs in hr.dat arranged? Message-ID: Could you please also let us know, on what basis they will be ordered? ******************************************************** *Chaitanya Sharma,* *Prof. Pati'*s group, Chemistry and Physics Materials unit, JNCASR, BANGLORE, Lab:: (080-2208) 2581, 2809 https://sites.google.com/site/sharmasrkcyamijala/ ********************************************************* On Thu, Nov 6, 2014 at 4:30 PM, wrote: > Send Wannier mailing list submissions to > wannier at quantum-espresso.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > or, via email, send a message with subject or body 'help' to > wannier-request at quantum-espresso.org > > You can reach the person managing the list at > wannier-owner at quantum-espresso.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Wannier digest..." > > > Today's Topics: > > 1. How are the WFs in hr.dat arranged? (Pang Rui) > 2. Re: How are the WFs in hr.dat arranged? (Mostofi, Arash) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Thu, 06 Nov 2014 09:42:42 +0800 > From: Pang Rui > To: > Subject: [Wannier] How are the WFs in hr.dat arranged? > Message-ID: > Content-Type: text/plain; charset=UTF-8 > > Dear all > I am a new user to W90. I followed example10 and get the corresponding > hr.dat. But I am puzzled with the order of the wannier functions. In the > example, the atomic position was gave as > C2 0.0000000000 0.0000000000 0.2500000000 > C1 0.0000000000 0.0000000000 0.7500000000 > C1 0.3333333333 0.6666666667 0.2500000000 > C2 -0.3333333333 -0.6666666667 0.7500000000 > But in the projection block, the projections was given as > C1:sp2;pz > C2:pz > So my question is,how the code dicide the order of these 10 WFs in > hr.dat?how can I determine which WF is corresponding pz of the first > C2,for > example? In R=0,I found the following four group of data > 0 0 0 10 4 -2.985233 0 > 0 0 0 9 8 -2.985233 0 > 0 0 0 8 9 -2.985233 0 > 0 0 0 4 10 -2.985233 0 > which are quite close to the nearest neibough hopping integral of > graphene. I guess they are pz hopping interals of the corresponding atoms. > But I am confused with the way that the code arranged them, and it seems > that the answer cannot be found in the userguide. > Could someone help me? > > -- > PostDoc > Department of Physics, South University of Science and Technology of China > Shenzhen, Guangdong, PRC, 518500 > > > ------------------------------ > > Message: 2 > Date: Thu, 6 Nov 2014 09:27:31 +0000 > From: "Mostofi, Arash" > To: "wannier at quantum-espresso.org" > Subject: Re: [Wannier] How are the WFs in hr.dat arranged? > Message-ID: <16BF6F06-B5C8-4D47-93B9-F6BE25C93C8D at imperial.ac.uk> > Content-Type: text/plain; charset="windows-1252" > > Dear Pang Rui, > > The order of the Wannier functions in *_hr.dat is the same as the order > they appear in the *.wout output file at the end of the wannierisation > procedure. There is no correspondence to the order in which the atomic > positions are specified in *.win, nor is there necessarily any > correspondence to the order in which the projections are specified in > *.win. The positions of the WF centres are reported in *.wout and this will > tell you which WF is associated with which atom. > > Hope this helps, > > Arash > > ? > Dr Arash Mostofi ? www.mostofigroup.org > Imperial College London > Director, Thomas Young Centre @Imperial > Assistant Director, CDT in Theory & Simulation of Materials > Warden, Wilkinson & Weeks Hall > > > > > On 6 Nov 2014, at 01:42, Pang Rui pang.r at sustc.edu.cn>> wrote: > > Dear all > I am a new user to W90. I followed example10 and get the corresponding > hr.dat. But I am puzzled with the order of the wannier functions. In the > example, the atomic position was gave as > C2 0.0000000000 0.0000000000 0.2500000000 > C1 0.0000000000 0.0000000000 0.7500000000 > C1 0.3333333333 0.6666666667 0.2500000000 > C2 -0.3333333333 -0.6666666667 0.7500000000 > But in the projection block, the projections was given as > C1:sp2;pz > C2:pz > So my question is,how the code dicide the order of these 10 WFs in > hr.dat?how can I determine which WF is corresponding pz of the first > C2,for > example? In R=0,I found the following four group of data > 0 0 0 10 4 -2.985233 0 > 0 0 0 9 8 -2.985233 0 > 0 0 0 8 9 -2.985233 0 > 0 0 0 4 10 -2.985233 0 > which are quite close to the nearest neibough hopping integral of > graphene. I guess they are pz hopping interals of the corresponding atoms. > But I am confused with the way that the code arranged them, and it seems > that the answer cannot be found in the userguide. > Could someone help me? > > -- > PostDoc > Department of Physics, South University of Science and Technology of China > Shenzhen, Guangdong, PRC, 518500 > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://mailman.qe-forge.org/pipermail/wannier/attachments/20141106/03268a46/attachment-0001.html > > > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > > > ------------------------------ > > End of Wannier Digest, Vol 82, Issue 4 > ************************************** > -------------- next part -------------- An HTML attachment was scrubbed... URL: From szaboa at iis.ee.ethz.ch Fri Nov 7 12:07:07 2014 From: szaboa at iis.ee.ethz.ch (Aron Szabo) Date: Fri, 07 Nov 2014 12:07:07 +0100 Subject: [Wannier] How are the WFs in hr.dat arranged? In-Reply-To: References: Message-ID: <545CA7DB.5010404@iis.ee.ethz.ch> In my experience they are ordered by how the projections were defined. If you have defined: C1:sp2;pz C2:pz, then it will be C1(1) sp2, C1(1) pz, C1(2) sp2, C1(2) pz, C2(1) pz, C2(2) pz. So indeed #4,8,9, and 10 are the pz orbitals. But it only works for the initial wavefunctions. During the minimization they can move freely. So if the initial guess was very far from the maximally localized states, one orbital that was originally centered on one atom can in theory move to an other. In the case of graphene the pz orbitals on the atoms are good trial orbitals, so in the end you will still have the 4th Wannier function on C1(1), the 8th on C1(2), etc. But the sp2 orbitals will turn into three orbitals at the bond centers, and you can't tell in advance how will they be ordered. By the way, I found that it converges even faster if you specify three s-orbitals at the bond centers instead of the sp2 on every other C atom. Then they also remain at the same position during the minimization, and the final ordering would be the same as the order that you defined in the projections block. Best regards, Aron PhD student at ETH Zurich On 11/06/2014 06:08 PM, SRKC Sharma Yamijala wrote: > Could you please also let us know, on what basis they will be ordered? > > > > > > > > > ******************************************************** > *Chaitanya Sharma,* > *Prof. Pati'*s group, > Chemistry and Physics Materials unit, > JNCASR, BANGLORE, > Lab:: (080-2208) 2581, 2809 > https://sites.google.com/site/sharmasrkcyamijala/ > ********************************************************* > > On Thu, Nov 6, 2014 at 4:30 PM, > wrote: > > Send Wannier mailing list submissions to > wannier at quantum-espresso.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > or, via email, send a message with subject or body 'help' to > wannier-request at quantum-espresso.org > > > You can reach the person managing the list at > wannier-owner at quantum-espresso.org > > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Wannier digest..." > > > Today's Topics: > > 1. How are the WFs in hr.dat arranged? (Pang Rui) > 2. Re: How are the WFs in hr.dat arranged? (Mostofi, Arash) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Thu, 06 Nov 2014 09:42:42 +0800 > From: Pang Rui > > To: > > Subject: [Wannier] How are the WFs in hr.dat arranged? > Message-ID: > > Content-Type: text/plain; charset=UTF-8 > > Dear all > I am a new user to W90. I followed example10 and get the corresponding > hr.dat. But I am puzzled with the order of the wannier functions. > In the > example, the atomic position was gave as > C2 0.0000000000 0.0000000000 0.2500000000 > C1 0.0000000000 0.0000000000 0.7500000000 > C1 0.3333333333 0.6666666667 0.2500000000 > C2 -0.3333333333 -0.6666666667 0.7500000000 > But in the projection block, the projections was given as > C1:sp2;pz > C2:pz > So my question is,how the code dicide the order of these 10 WFs in > hr.dat?how can I determine which WF is corresponding pz of the first > C2,for > example? In R=0,I found the following four group of data > 0 0 0 10 4 -2.985233 0 > 0 0 0 9 8 -2.985233 0 > 0 0 0 8 9 -2.985233 0 > 0 0 0 4 10 -2.985233 0 > which are quite close to the nearest neibough hopping integral of > graphene. I guess they are pz hopping interals of the > corresponding atoms. > But I am confused with the way that the code arranged them, and it > seems > that the answer cannot be found in the userguide. > Could someone help me? > > -- > PostDoc > Department of Physics, South University of Science and Technology > of China > Shenzhen, Guangdong, PRC, 518500 > > > ------------------------------ > > Message: 2 > Date: Thu, 6 Nov 2014 09:27:31 +0000 > From: "Mostofi, Arash" > > To: "wannier at quantum-espresso.org > " > > > Subject: Re: [Wannier] How are the WFs in hr.dat arranged? > Message-ID: <16BF6F06-B5C8-4D47-93B9-F6BE25C93C8D at imperial.ac.uk > > > Content-Type: text/plain; charset="windows-1252" > > Dear Pang Rui, > > The order of the Wannier functions in *_hr.dat is the same as the > order they appear in the *.wout output file at the end of the > wannierisation procedure. There is no correspondence to the order > in which the atomic positions are specified in *.win, nor is there > necessarily any correspondence to the order in which the > projections are specified in *.win. The positions of the WF > centres are reported in *.wout and this will tell you which WF is > associated with which atom. > > Hope this helps, > > Arash > > ? > Dr Arash Mostofi ? www.mostofigroup.org > > Imperial College London > Director, Thomas Young Centre @Imperial > Assistant Director, CDT in Theory & Simulation of Materials > Warden, Wilkinson & Weeks Hall > > > > > On 6 Nov 2014, at 01:42, Pang Rui >> wrote: > > Dear all > I am a new user to W90. I followed example10 and get the corresponding > hr.dat. But I am puzzled with the order of the wannier functions. > In the > example, the atomic position was gave as > C2 0.0000000000 0.0000000000 0.2500000000 > C1 0.0000000000 0.0000000000 0.7500000000 > C1 0.3333333333 0.6666666667 0.2500000000 > C2 -0.3333333333 -0.6666666667 0.7500000000 > But in the projection block, the projections was given as > C1:sp2;pz > C2:pz > So my question is,how the code dicide the order of these 10 WFs in > hr.dat?how can I determine which WF is corresponding pz of the first > C2,for > example? In R=0,I found the following four group of data > 0 0 0 10 4 -2.985233 0 > 0 0 0 9 8 -2.985233 0 > 0 0 0 8 9 -2.985233 0 > 0 0 0 4 10 -2.985233 0 > which are quite close to the nearest neibough hopping integral of > graphene. I guess they are pz hopping interals of the > corresponding atoms. > But I am confused with the way that the code arranged them, and it > seems > that the answer cannot be found in the userguide. > Could someone help me? > > -- > PostDoc > Department of Physics, South University of Science and Technology > of China > Shenzhen, Guangdong, PRC, 518500 > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > > > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > > > ------------------------------ > > End of Wannier Digest, Vol 82, Issue 4 > ************************************** > > > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -------------- next part -------------- An HTML attachment was scrubbed... URL: From sharmajncasr at gmail.com Sat Nov 8 12:34:51 2014 From: sharmajncasr at gmail.com (SRKC Sharma Yamijala) Date: Sat, 8 Nov 2014 17:04:51 +0530 Subject: [Wannier] How are the WFs in hr.dat arranged? Message-ID: Thank you very much Aron. Thanks a lot. ******************************************************** *Chaitanya Sharma,* *Prof. Pati'*s group, Chemistry and Physics Materials unit, JNCASR, BANGLORE, Lab:: (080-2208) 2581, 2809 https://sites.google.com/site/sharmasrkcyamijala/ ********************************************************* On Sat, Nov 8, 2014 at 4:30 PM, wrote: > Send Wannier mailing list submissions to > wannier at quantum-espresso.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > or, via email, send a message with subject or body 'help' to > wannier-request at quantum-espresso.org > > You can reach the person managing the list at > wannier-owner at quantum-espresso.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Wannier digest..." > > > Today's Topics: > > 1. Re: How are the WFs in hr.dat arranged? (Aron Szabo) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Fri, 07 Nov 2014 12:07:07 +0100 > From: Aron Szabo > To: wannier at quantum-espresso.org > Subject: Re: [Wannier] How are the WFs in hr.dat arranged? > Message-ID: <545CA7DB.5010404 at iis.ee.ethz.ch> > Content-Type: text/plain; charset="iso-8859-1"; Format="flowed" > > In my experience they are ordered by how the projections were defined. > If you have defined: > C1:sp2;pz > C2:pz, > then it will be C1(1) sp2, C1(1) pz, C1(2) sp2, C1(2) pz, C2(1) pz, > C2(2) pz. So indeed #4,8,9, and 10 are the pz orbitals. But it only > works for the initial wavefunctions. During the minimization they can > move freely. So if the initial guess was very far from the maximally > localized states, one orbital that was originally centered on one atom > can in theory move to an other. In the case of graphene the pz orbitals > on the atoms are good trial orbitals, so in the end you will still have > the 4th Wannier function on C1(1), the 8th on C1(2), etc. But the sp2 > orbitals will turn into three orbitals at the bond centers, and you > can't tell in advance how will they be ordered. By the way, I found that > it converges even faster if you specify three s-orbitals at the bond > centers instead of the sp2 on every other C atom. Then they also remain > at the same position during the minimization, and the final ordering > would be the same as the order that you defined in the projections block. > > Best regards, > > Aron > PhD student at ETH Zurich > > On 11/06/2014 06:08 PM, SRKC Sharma Yamijala wrote: > > Could you please also let us know, on what basis they will be ordered? > > > > > > > > > > > > > > > > > > ******************************************************** > > *Chaitanya Sharma,* > > *Prof. Pati'*s group, > > Chemistry and Physics Materials unit, > > JNCASR, BANGLORE, > > Lab:: (080-2208) 2581, 2809 > > https://sites.google.com/site/sharmasrkcyamijala/ > > ********************************************************* > > > > On Thu, Nov 6, 2014 at 4:30 PM, > > wrote: > > > > Send Wannier mailing list submissions to > > wannier at quantum-espresso.org > > > > To subscribe or unsubscribe via the World Wide Web, visit > > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > > or, via email, send a message with subject or body 'help' to > > wannier-request at quantum-espresso.org > > > > > > You can reach the person managing the list at > > wannier-owner at quantum-espresso.org > > > > > > When replying, please edit your Subject line so it is more specific > > than "Re: Contents of Wannier digest..." > > > > > > Today's Topics: > > > > 1. How are the WFs in hr.dat arranged? (Pang Rui) > > 2. Re: How are the WFs in hr.dat arranged? (Mostofi, Arash) > > > > > > > ---------------------------------------------------------------------- > > > > Message: 1 > > Date: Thu, 06 Nov 2014 09:42:42 +0800 > > From: Pang Rui > > > To: > > > > Subject: [Wannier] How are the WFs in hr.dat arranged? > > Message-ID: > > > > Content-Type: text/plain; charset=UTF-8 > > > > Dear all > > I am a new user to W90. I followed example10 and get the > corresponding > > hr.dat. But I am puzzled with the order of the wannier functions. > > In the > > example, the atomic position was gave as > > C2 0.0000000000 0.0000000000 0.2500000000 > > C1 0.0000000000 0.0000000000 0.7500000000 > > C1 0.3333333333 0.6666666667 0.2500000000 > > C2 -0.3333333333 -0.6666666667 0.7500000000 > > But in the projection block, the projections was given as > > C1:sp2;pz > > C2:pz > > So my question is,how the code dicide the order of these 10 WFs in > > hr.dat?how can I determine which WF is corresponding pz of the first > > C2,for > > example? In R=0,I found the following four group of data > > 0 0 0 10 4 -2.985233 0 > > 0 0 0 9 8 -2.985233 0 > > 0 0 0 8 9 -2.985233 0 > > 0 0 0 4 10 -2.985233 0 > > which are quite close to the nearest neibough hopping integral of > > graphene. I guess they are pz hopping interals of the > > corresponding atoms. > > But I am confused with the way that the code arranged them, and it > > seems > > that the answer cannot be found in the userguide. > > Could someone help me? > > > > -- > > PostDoc > > Department of Physics, South University of Science and Technology > > of China > > Shenzhen, Guangdong, PRC, 518500 > > > > > > ------------------------------ > > > > Message: 2 > > Date: Thu, 6 Nov 2014 09:27:31 +0000 > > From: "Mostofi, Arash" > > > > To: "wannier at quantum-espresso.org > > " > > > > > Subject: Re: [Wannier] How are the WFs in hr.dat arranged? > > Message-ID: <16BF6F06-B5C8-4D47-93B9-F6BE25C93C8D at imperial.ac.uk > > > > > Content-Type: text/plain; charset="windows-1252" > > > > Dear Pang Rui, > > > > The order of the Wannier functions in *_hr.dat is the same as the > > order they appear in the *.wout output file at the end of the > > wannierisation procedure. There is no correspondence to the order > > in which the atomic positions are specified in *.win, nor is there > > necessarily any correspondence to the order in which the > > projections are specified in *.win. The positions of the WF > > centres are reported in *.wout and this will tell you which WF is > > associated with which atom. > > > > Hope this helps, > > > > Arash > > > > ? > > Dr Arash Mostofi ? www.mostofigroup.org > > > > Imperial College London > > Director, Thomas Young Centre @Imperial > > Assistant Director, CDT in Theory & Simulation of Materials > > Warden, Wilkinson & Weeks Hall > > > > > > > > > > On 6 Nov 2014, at 01:42, Pang Rui > > >> wrote: > > > > Dear all > > I am a new user to W90. I followed example10 and get the > corresponding > > hr.dat. But I am puzzled with the order of the wannier functions. > > In the > > example, the atomic position was gave as > > C2 0.0000000000 0.0000000000 0.2500000000 > > C1 0.0000000000 0.0000000000 0.7500000000 > > C1 0.3333333333 0.6666666667 0.2500000000 > > C2 -0.3333333333 -0.6666666667 0.7500000000 > > But in the projection block, the projections was given as > > C1:sp2;pz > > C2:pz > > So my question is,how the code dicide the order of these 10 WFs in > > hr.dat?how can I determine which WF is corresponding pz of the first > > C2,for > > example? In R=0,I found the following four group of data > > 0 0 0 10 4 -2.985233 0 > > 0 0 0 9 8 -2.985233 0 > > 0 0 0 8 9 -2.985233 0 > > 0 0 0 4 10 -2.985233 0 > > which are quite close to the nearest neibough hopping integral of > > graphene. I guess they are pz hopping interals of the > > corresponding atoms. > > But I am confused with the way that the code arranged them, and it > > seems > > that the answer cannot be found in the userguide. > > Could someone help me? > > > > -- > > PostDoc > > Department of Physics, South University of Science and Technology > > of China > > Shenzhen, Guangdong, PRC, 518500 > > _______________________________________________ > > Wannier mailing list > > Wannier at quantum-espresso.org > > Wannier at quantum-espresso.org > > > > > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > > > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: > > < > http://mailman.qe-forge.org/pipermail/wannier/attachments/20141106/03268a46/attachment-0001.html > > > > > > ------------------------------ > > > > Subject: Digest Footer > > > > _______________________________________________ > > Wannier mailing list > > Wannier at quantum-espresso.org > > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > > > > > > ------------------------------ > > > > End of Wannier Digest, Vol 82, Issue 4 > > ************************************** > > > > > > > > > > _______________________________________________ > > Wannier mailing list > > Wannier at quantum-espresso.org > > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://mailman.qe-forge.org/pipermail/wannier/attachments/20141107/fe910a35/attachment-0001.html > > > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > > > ------------------------------ > > End of Wannier Digest, Vol 82, Issue 6 > ************************************** > -------------- next part -------------- An HTML attachment was scrubbed... URL: From pang.r at sustc.edu.cn Sat Nov 8 13:52:52 2014 From: pang.r at sustc.edu.cn (Pang Rui) Date: Sat, 08 Nov 2014 20:52:52 +0800 Subject: [Wannier] =?utf-8?q?_How_are_the_WFs_in_hr=2Edat_arranged=3F?= Message-ID: Thanks very much to Dr.Arash and Dr.Aron for sharing your experiences. I really learned a lot from you. -- PostDoc Department of Physics, South University of Science and Technology of China Shenzhen, Guangdong, PRC, 518500 From pikuwww.mondal at gmail.com Wed Nov 12 23:33:49 2014 From: pikuwww.mondal at gmail.com (Wasim Mondal) Date: Wed, 12 Nov 2014 17:33:49 -0500 Subject: [Wannier] Formcheck utility and converged projectors In-Reply-To: References: Message-ID: look that subroutine. Regards wasim On Tue, Nov 4, 2014 at 3:22 AM, SRKC Sharma Yamijala wrote: > Dear wannier90 member, > > From where I can get the converged projectors? If they are written in the > .chk file how to get them in the formatted way. Kindly, help. > > Sincerely, > Sharma. > > > > > > > ******************************************************** > *Chaitanya Sharma,* > *Prof. Pati'*s group, > Chemistry and Physics Materials unit, > JNCASR, BANGLORE, > Lab:: (080-2208) 2581, 2809 > https://sites.google.com/site/sharmasrkcyamijala/ > ********************************************************* > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > > -------------- next part -------------- An HTML attachment was scrubbed... URL: From kurth.17 at buckeyemail.osu.edu Thu Nov 13 15:12:00 2014 From: kurth.17 at buckeyemail.osu.edu (Kurth, Michael R.) Date: Thu, 13 Nov 2014 14:12:00 +0000 Subject: [Wannier] Error trying to run pw2wannier90.x Message-ID: Hello, I am trying to learn how to use the Wannier90 and the BoltzWann code to determine electrical conductivity from a scf calculation in Quantum Espresso. I am having trouble trying to set-up and run through a calculation on iron containing sixteen atoms. I run through the scf and nscf calculations in QE and then run wannier90.x with the -pp command to generate the nnkpt file. After this when I try to run pw2wannier90.x, there is an error when computing the matrix A. The error file is below: Program PW2WANNIER v.5.0.2 (svn rev. 9656) starts on 12Nov2014 at 10:51:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 24 processors K-points division: npool = 12 R & G space division: proc/nbgrp/npool/nimage = 2 Reading nscf_save data Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want file Fe.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 486 166 68 11514 2228 606 Max 487 167 69 11517 2229 607 Sum 973 333 137 23031 4457 1213 Check: negative/imaginary core charge= -0.000002 0.000000 Spin CASE ( default = unpolarized ) Wannier mode is: standalone ----------------- *** Reading nnkp ----------------- Checking info from wannier.nnkp file - Real lattice is ok - Reciprocal lattice is ok - K-points are ok - Number of wannier functions is ok ( 9) - All guiding functions are given Projections: 0.364990 0.993350 0.490830 0 1 1 1.000000 0.916220 0.567150 0.651950 0 1 1 1.000000 0.124280 0.972420 0.091060 0 1 1 1.000000 0.923660 0.143120 0.035420 0 1 1 1.000000 0.355130 0.001990 0.850670 0 1 1 1.000000 0.949580 0.159680 0.940270 0 1 1 1.000000 0.876850 0.619430 0.919100 0 1 1 1.000000 0.836520 0.772150 0.152110 0 1 1 1.000000 0.189640 0.231930 0.280850 0 1 1 1.000000 Reading data about k-point neighbours All neighbours are found Opening pp-files --------------- *** Compute A --------------- AMN iknum = 512 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine davcio (10): error while reading from file %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine davcio (10): error while reading from file %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Sincerely, Michael Kurth Graduate Student Nuclear Engineering The Ohio State University Department of Mechanical and Aerospace Engineering kurth.17 at osu.edu -------------- next part -------------- An HTML attachment was scrubbed... URL: From sharmajncasr at gmail.com Thu Nov 13 15:53:57 2014 From: sharmajncasr at gmail.com (SRKC Sharma Yamijala) Date: Thu, 13 Nov 2014 20:23:57 +0530 Subject: [Wannier] Error trying to run pw2wannier90.x Message-ID: On Thu, Nov 13, 2014 at 7:42 PM, wrote: > Error trying to run pw2wannier90.x Dear Kurth, It MIGHT be because of the no.of processors you used for running pw.x and Pw2wannier90.x are different. HTH, Sharma. ******************************************************** *Chaitanya Sharma,* *Prof. Pati'*s group, Chemistry and Physics Materials unit, JNCASR, BANGLORE, Lab:: (080-2208) 2581, 2809 https://sites.google.com/site/sharmasrkcyamijala/ ********************************************************* -------------- next part -------------- An HTML attachment was scrubbed... URL: From kurth.17 at buckeyemail.osu.edu Thu Nov 13 16:58:38 2014 From: kurth.17 at buckeyemail.osu.edu (Kurth, Michael R.) Date: Thu, 13 Nov 2014 15:58:38 +0000 Subject: [Wannier] Error trying to run pw2wannier90.x In-Reply-To: References: Message-ID: <61df7ee5be0a4fe4af96543cfec66f25@CY1PR0101MB0889.prod.exchangelabs.com> Sharma, Thank you for your suggestion. When the pw2wannier90.x code was ran in serial on one node (12 processors) the code worked and solved my problem. Thanks again for your help. Sincerely, Michael Kurth Graduate Student Nuclear Engineering The Ohio State University Department of Mechanical and Aerospace Engineering kurth.17 at osu.edu From: Wannier [mailto:wannier-bounces at quantum-espresso.org] On Behalf Of SRKC Sharma Yamijala Sent: Thursday, November 13, 2014 9:54 AM To: Subject: Re: [Wannier] Error trying to run pw2wannier90.x On Thu, Nov 13, 2014 at 7:42 PM, > wrote: Error trying to run pw2wannier90.x Dear Kurth, It MIGHT be because of the no.of processors you used for running pw.x and Pw2wannier90.x are different. HTH, Sharma. ******************************************************** Chaitanya Sharma, Prof. Pati's group, Chemistry and Physics Materials unit, JNCASR, BANGLORE, Lab:: (080-2208) 2581, 2809 https://sites.google.com/site/sharmasrkcyamijala/ ********************************************************* ________________________________ No virus found in this message. Checked by AVG - www.avg.com Version: 2014.0.4765 / Virus Database: 4189/8562 - Release Date: 11/12/14 -------------- next part -------------- An HTML attachment was scrubbed... URL: From zaldolam at email.uark.edu Thu Nov 13 22:04:16 2014 From: zaldolam at email.uark.edu (Zeina Al-Dolami) Date: Thu, 13 Nov 2014 15:04:16 -0600 Subject: [Wannier] adding two different systems or merging two systems to form one Message-ID: Dr. Arash and Dr.Giovanni, Thanks so much for your help. It worked and I got what I needed :) I have one more question that I am not sure about its answer. My question is that what should I do to include or merge two systems together? To explain, let's assume that I would need to find the quantum conductance for a system that has a carbon nano tube and a sheet of graphene. Also, let's assume that I have already calculated the quantum conductance when they are separated, i.e. each one is a system by itself. Now, I need to find the quantum conductance for the whole system that has both in a device. Would it be just identifying the positions and k points for that whole new system or there is something else that I need to consider to investigate the difference between bringing them together in one system and separated? Any answer or hint is greatly appreciated. Many thanks in advance Zeina PhD candidate in MEPH University of Arkansas Fayetteville, AR 72703 -------------- next part -------------- An HTML attachment was scrubbed... URL: From n.t.hung at live.com Sat Nov 15 19:11:40 2014 From: n.t.hung at live.com (Hung Nguyen) Date: Sun, 16 Nov 2014 03:11:40 +0900 Subject: [Wannier] BoltzWann for one-dimensional systems? Message-ID: Dear All, I am trying to calculate Wannier90 with BoltzWann for one-dimensional systems such as Carbon Nanotubes or Nanowires. However, BoltzWann does not seem to support the 1-D systems. Any advice that can help me in this problem?. Thank you very much for your support. Sincerely yours, Nguyen Tuan Hung ------------------------------------------------------------ Department of Physics, Tohoku University add: Aramaki Aza Aoba, Aoba-ku, Sendai 980-8578, Janpan tell: +81-22-795-7754 fax 6447 ------------------------------------------------------------ From member at linkedin.com Sun Nov 16 10:07:33 2014 From: member at linkedin.com (Amirhossein Bayani) Date: Sun, 16 Nov 2014 09:07:33 +0000 (UTC) Subject: [Wannier] Hong-Wei, please add me to your LinkedIn network Message-ID: <11603106.1063875.1416128853161.JavaMail.app@lva1-app8948.prod> Hi Hong-Wei, I'd like to connect with you on LinkedIn. Amirhossein Bayani Student at Kashan university Accept: http://www.linkedin.com/blink?simpleRedirect=c38Vdj0RejAVczsQe30SejgUdjR4imVLqnhxt6BSrCACc30RnP8RdjsOdjsRcjkMe3gTdzAPejl9fkh9rmlQqipehT9Mi5wObjRVpkJApn9xq7cCe39vsClyrmlJnSlQqnpKqjRHpipBt6BSrCBTpmUJt71BoSdxbm8JrnpKqlZJrmZzbmNJpjRDrCBHoS5Ot2p1giRmsSkQt514iQphgjRKpmJLl6hFripBt6BSrABQs6lzoQ5LpmMZoipydiRLsmtGdCIOqiRyrTpQdj8ZpjYOtyZBbSRLoOVKqmhBqSVFr2VTtTsLbPFMt7hE&msgID=I5939674805157527552_500&markAsRead= View Amirhossein Bayani's profile: http://www.linkedin.com/blink?simpleRedirect=3gRejsUcPATczR4in9BoCRBripicSESfmVBqSZkq7hRoipBrm5KfmlMulhEt7lx9z0MdlYOdjkTczkTdj4Rc3wQdPoVcPARilYTc3kQczsMcP4Zt71BoSd1rCZFt65QqnpKqioUcBZOpm9JpmRvpnhFtCVFfmJB9ClQqnpKqntBryRBrm5Kbm8JrnpKqlZJrmZzbmNJpjRDrCBHoS5Ot2p1giRmsSkQt514iQphgjRKpmJLl6hFripSs6UZt2pydiRLsmtGdCIOqiRyrTpQdj8ZpjYOtyZBbSRLoOVKqmhBqSVFr2VTtTsLbPFMt7hE&msgID=I5939674805157527552_500&markAsRead= You are receiving Invitation emails. 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When I use pw2wannier90.x the code always ends at the first Program PW2WANNIER v.5.1.1 starts on 17Nov2014 at 0:19:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 and show message like mpirun noticed that process rank 0 with PID 41687 on node fn002 exited on signal 11 (Segmentation fault) I do not think it is because insufficient memory because the pwscf.save is only 4M. Did anyone meet this problem before? The following is the input file &inputpp outdir = './' seedname = 'ni_down' spin_component = 'down' write_mmn = .true. write_amn = .true. -- PostDoc Department of Physics, South University of Science and Technology of China Shenzhen, Guangdong, PRC, 518500 From giovanni.pizzi at epfl.ch Mon Nov 17 16:02:54 2014 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Mon, 17 Nov 2014 15:02:54 +0000 Subject: [Wannier] BoltzWann for one-dimensional systems? In-Reply-To: References: Message-ID: <008801A6-0AB7-43F7-87B0-EA3B9CF04AB5@epfl.ch> Dear Hung Nguyen, indeed, BoltzWann supports at the moment only 2D and 3D systems, and I am not currently planning to implement the 1D case. However, doing it should be pretty straightforward. I suggest that you go into the code, and check for the points where the 2D case and the 3D case are different. In a similar way, you can try to implement the 1D case. The file is in src/postw90/boltzwann.F90, and you should look for the use of the flag boltz_2d_dir_num. I think that all modifications should be confined to only one place in the code (the idea is that you should only invert the component of the electrical conductibility in your 1D direction, rather than the full 3D matrix). Best, Giovanni -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 340 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 On 15 Nov 2014, at 19:11, Hung Nguyen wrote: Dear All, I am trying to calculate Wannier90 with BoltzWann for one-dimensional systems such as Carbon Nanotubes or Nanowires. However, BoltzWann does not seem to support the 1-D systems. Any advice that can help me in this problem?. Thank you very much for your support. Sincerely yours, Nguyen Tuan Hung ------------------------------------------------------------ Department of Physics, Tohoku University add: Aramaki Aza Aoba, Aoba-ku, Sendai 980-8578, Janpan tell: +81-22-795-7754 fax 6447 ------------------------------------------------------------ _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -------------- next part -------------- An HTML attachment was scrubbed... URL: From giovanni.pizzi at epfl.ch Mon Nov 17 16:05:59 2014 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Mon, 17 Nov 2014 15:05:59 +0000 Subject: [Wannier] Error when using pw2wannier90.x In-Reply-To: <4fc9fcfa79da5e11c4875144e60f8398@127.0.0.1> References: <4fc9fcfa79da5e11c4875144e60f8398@127.0.0.1> Message-ID: Dear Pang Rui, did you check that you are running pw2wannier90.x with the same number of CPUs (and same parallelization options) of the pw.x code? In case, you can also try to re-run pw.x with the wf_collect flag set to True to see if things change. Best, Giovanni Pizzi -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 340 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 On 16 Nov 2014, at 17:37, Pang Rui wrote: Dear all I am working on a slab system that contains 73 Ni and 60 C. When I use pw2wannier90.x the code always ends at the first Program PW2WANNIER v.5.1.1 starts on 17Nov2014 at 0:19:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 and show message like mpirun noticed that process rank 0 with PID 41687 on node fn002 exited on signal 11 (Segmentation fault) I do not think it is because insufficient memory because the pwscf.save is only 4M. Did anyone meet this problem before? The following is the input file &inputpp outdir = './' seedname = 'ni_down' spin_component = 'down' write_mmn = .true. write_amn = .true. -- PostDoc Department of Physics, South University of Science and Technology of China Shenzhen, Guangdong, PRC, 518500 _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -------------- next part -------------- An HTML attachment was scrubbed... URL: From giovanni.pizzi at epfl.ch Mon Nov 17 16:14:08 2014 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Mon, 17 Nov 2014 15:14:08 +0000 Subject: [Wannier] adding two different systems or merging two systems to form one In-Reply-To: References: Message-ID: <8B4E982D-CB94-44B5-974D-0D8B1B1E89B6@epfl.ch> Dear Zeina, one possibility is to simulate the "merging" region only, together with enough graphene on one side and CNT on the other so that the hopping energies and onsite energies far away from the interface are the same of the pristine graphene and CNT only. You can then use the correct hopping and onsite energies for each region (those in the intermediate region from this last simulation, and the hoppings far away from the two pristine simulations). This can be done with Wannier90 or with other codes that calculate the transmission given the proper Tight-Binding Hamiltonian. In practice, things can get more complicated, e.g. if there is charge accumulation that can shift the relative hopping energies of the two materials, but this depends on the specific material. Otherwise, if the global system is not too big, you can try to simulate directly the whole system. Just remember that the code still assumes periodic boundary conditions in the 1D direction, so you will probably need to create, e.g., a system with two junctions (from CNT to graphene and then back to CNT); however in this case, you will measure the conductance through both junctions, that may or may not be what you want. Best, Giovanni -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 340 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 On 13 Nov 2014, at 22:04, Zeina Al-Dolami wrote: Dr. Arash and Dr.Giovanni, Thanks so much for your help. It worked and I got what I needed :) I have one more question that I am not sure about its answer. My question is that what should I do to include or merge two systems together? To explain, let's assume that I would need to find the quantum conductance for a system that has a carbon nano tube and a sheet of graphene. Also, let's assume that I have already calculated the quantum conductance when they are separated, i.e. each one is a system by itself. Now, I need to find the quantum conductance for the whole system that has both in a device. Would it be just identifying the positions and k points for that whole new system or there is something else that I need to consider to investigate the difference between bringing them together in one system and separated? Any answer or hint is greatly appreciated. Many thanks in advance Zeina PhD candidate in MEPH University of Arkansas Fayetteville, AR 72703 _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -------------- next part -------------- An HTML attachment was scrubbed... URL: From n.t.hung at live.com Mon Nov 17 16:21:23 2014 From: n.t.hung at live.com (Hung Nguyen) Date: Tue, 18 Nov 2014 00:21:23 +0900 Subject: [Wannier] BoltzWann for one-dimensional systems? In-Reply-To: <008801A6-0AB7-43F7-87B0-EA3B9CF04AB5@epfl.ch> References: <008801A6-0AB7-43F7-87B0-EA3B9CF04AB5@epfl.ch> Message-ID: Dear Giovanni Pizzi, Thank you very much for your suggestion. I got it and i will try to modify boltzwann.F90 for 1D-systems. Thank you once again. Best, Nguyen Tuan Hung Sincerely yours, Mr. Nguyen Tuan Hung ------------------------------------------------------------ Department of Physics, Tohoku University add: Aramaki Aza Aoba, Aoba-ku, Sendai 980-8578, Janpan tell: +81-22-795-7754 fax 6447 ------------------------------------------------------------ On 18 November 2014 00:02, Giovanni Pizzi wrote: > Dear Hung Nguyen, > indeed, BoltzWann supports at the moment only 2D and 3D systems, and I am > not currently planning to implement the 1D case. > However, doing it should be pretty straightforward. I suggest that you go > into the code, and check for the points where the 2D case and the 3D case > are different. In a similar way, you can try to implement the 1D case. The > file is in src/postw90/boltzwann.F90, and you should look for the use of the > flag boltz_2d_dir_num. I think that all modifications should be confined to > only one place in the code (the idea is that you should only invert the > component of the electrical conductibility in your 1D direction, rather than > the full 3D matrix). > > Best, > Giovanni > > -- > Giovanni Pizzi > Post-doctoral Research Scientist > EPFL STI IMX THEOS > MXC 340 (B?timent MXC) > Station 12 > CH-1015 Lausanne (Switzerland) > Phone: +41 21 69 31124 > > > > > On 15 Nov 2014, at 19:11, Hung Nguyen wrote: > > Dear All, > > I am trying to calculate Wannier90 with BoltzWann for one-dimensional > systems such as Carbon Nanotubes or Nanowires. However, BoltzWann does > not seem to support the 1-D systems. Any advice that can help me in > this problem?. > > Thank you very much for your support. > > Sincerely yours, > > Nguyen Tuan Hung > ------------------------------------------------------------ > Department of Physics, Tohoku University > add: Aramaki Aza Aoba, Aoba-ku, Sendai 980-8578, Janpan > tell: +81-22-795-7754 fax 6447 > ------------------------------------------------------------ > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > > From wmh1987 at mit.edu Mon Nov 17 17:55:10 2014 From: wmh1987 at mit.edu (Menghao Wu) Date: Mon, 17 Nov 2014 16:55:10 +0000 Subject: [Wannier] wout error by different version and KPOINTS Message-ID: <35295BA7BC3D7D45A921BDB8746A03258EAD046B@OC11EXPO29.exchange.mit.edu> Dear Wannier developers & experts, I am working on a number of 2D systems using VASP+Wannier90.x+postw90.x, I tested both 1.2 and 2.0 version and may I ask some questions: 1. Seems only 2.0 version has postw90.x dealing with berry curvature, but as I first run recompiled vasp, it finishes without generating *eig,*mmn files, and if I then run wannier90.x, .werr will show that cannot read from *eig, *mmn files ---in fact no such files are generated. But for wannier90-1.2version, the first step by vasp will generate *eig, *mmn files and everything goes smoothly. So the problem is, will it be ok I first run vasp+ wannier90.x in --1.2 version, and the use postw90.x in --2.0 version? Or is there anyway to solve the problems in the first step that vaspwannier90--2.0.0 cannot generate *eig,*mmn files? 2. Another problem is that I can only set KPOINTS as: Automatic mesh 0 Monkhorst 3 3 1 0.0 0.0 0.0 If I set a denser value like 4 4 1, *wout will show error below: The b-vectors are chosen automatically | Exiting....... kmesh_get_bvector: Not enough bvectors found Is there anyway to solve this problem so I can set a denser grid? I tried increasing search_shells=51, increasing kmesh_tol=0.0035, but still cannot work. Thank you very much and your help is highly appreciated! Best regards Wu -------------- next part -------------- An HTML attachment was scrubbed... URL: From zaldolam at email.uark.edu Tue Nov 18 23:54:54 2014 From: zaldolam at email.uark.edu (Zeina Al-Dolami) Date: Tue, 18 Nov 2014 16:54:54 -0600 Subject: [Wannier] dist_cutoff, tran_win_min, tran_win_max Message-ID: Thanks Dr. Giovanni for your detailed answer. I have another question about dist_cutoff, tran_win_min, and tran_win_max. I know what they represent as they are clarified in the user manual. However, I am confused about their values. My question is are they chosen approximately? or there is a specific way to find their exact values? I have been looking into many references, but none of them is given the answer that I am looking for. It might be explained elsewhere that I am not aware of. Any answer is appreciated as I am still learning how to use wannier90. Looking forward to hearing from you and many thanks in advance Zeina -------------- next part -------------- An HTML attachment was scrubbed... URL: From zaldolam at email.uark.edu Wed Nov 19 19:17:53 2014 From: zaldolam at email.uark.edu (Zeina Al-Dolami) Date: Wed, 19 Nov 2014 12:17:53 -0600 Subject: [Wannier] K-points error for pw2wannier.x Message-ID: Dear wannier's users and owners, I am trying to run wannier90.x -pp to generate the file .nnkp before running pw2wannier.x. However, I have been getting the same error message that is " Wrong number of lines in block kpoints". I found one question was posted earlier by one user and the answer was to use the same number of kpoints for both nscf and win files if I understand it correctly. It is the case in my calculation; however, I get this error message. Would you please help me with it? Also, is it possible to attach a file to my email without being viewed by others except wannier's owners? Please let me know. Looking forward to hearing from you. Thanks in advance Zeina -------------- next part -------------- An HTML attachment was scrubbed... URL: From giovanni.pizzi at epfl.ch Thu Nov 20 08:52:02 2014 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Thu, 20 Nov 2014 07:52:02 +0000 Subject: [Wannier] K-points error for pw2wannier.x In-Reply-To: References: Message-ID: <313986E6-33C2-4288-A1FA-1CC6F857E322@epfl.ch> Dear Zeina, I don't know if it is possible to send a file privately, the archives are public by default. By looking into the code, that error is from wannier90 and not from pw2wannier right? Then, the error does not come from the # of kpoints being different between nscf and win (even if this is a requirement that, if not satisfied, will raise a different error later one). The error must be looked for in the .win file only. Check that the # of lines of the kpoints block is equal to the product of the three values of the mp_grid flag. Also, we suggest to generate the list of kpoints with the utility that you can find in utility/kmesh.pl in the Wannier90 distribution. Best, Giovanni -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 340 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 On 19 Nov 2014, at 19:17, Zeina Al-Dolami wrote: Dear wannier's users and owners, I am trying to run wannier90.x -pp to generate the file .nnkp before running pw2wannier.x. However, I have been getting the same error message that is " Wrong number of lines in block kpoints". I found one question was posted earlier by one user and the answer was to use the same number of kpoints for both nscf and win files if I understand it correctly. It is the case in my calculation; however, I get this error message. Would you please help me with it? Also, is it possible to attach a file to my email without being viewed by others except wannier's owners? Please let me know. Looking forward to hearing from you. Thanks in advance Zeina _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -------------- next part -------------- An HTML attachment was scrubbed... URL: From giovanni.pizzi at epfl.ch Thu Nov 20 09:07:08 2014 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Thu, 20 Nov 2014 08:07:08 +0000 Subject: [Wannier] dist_cutoff, tran_win_min, tran_win_max In-Reply-To: References: Message-ID: Dear Zeina, There is no "exact" value for these flags. dist_cutoff sets to zero the hoppings for WF farther than this distance. You can do a bulk calculation, see when the hoppings are sufficiently small, and use that distance as a rough estimate of dist_cutoff. To know if the choice was a good one, try to calculate e.g. the band structure with that dist_cutoff and see if it changes significantly (if it does, the cutoff was too small). As any convergence parameter, it is always a compromise between accuracy and computational cost of the calculation, the larger the better, but also if you do a LCR calculation you will need to take into account larger principal layers and thus you will need to make a more expensive calculation. For tran_win_min and tran_win_max, these simply identify the energy window range in which you want to calculate the transport. Do a band structure to identify the relevant bands and their energy window, and use that range as a transport energy window. Note that you can always rerun the calculation later with a different window, in case of doubt. The computational cost is in good approximation a constant times the # of energy points you use, so the larger the window, the more points you calculate. In case of doubt, you can take a larger window with a coarser energy grid in a first step (parameter tran_energy_step) and then do a calculation on a finer grid in the energy window of interest. Looking into examples/tutorials may be of help, see for instance the Santa Barbara school (and the other tutorials, too) here: http://wannier.org/user_guide.html Best, Giovanni -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 340 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 On 18 Nov 2014, at 23:54, Zeina Al-Dolami wrote: Thanks Dr. Giovanni for your detailed answer. I have another question about dist_cutoff, tran_win_min, and tran_win_max. I know what they represent as they are clarified in the user manual. However, I am confused about their values. My question is are they chosen approximately? or there is a specific way to find their exact values? I have been looking into many references, but none of them is given the answer that I am looking for. It might be explained elsewhere that I am not aware of. Any answer is appreciated as I am still learning how to use wannier90. Looking forward to hearing from you and many thanks in advance Zeina _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -------------- next part -------------- An HTML attachment was scrubbed... URL: From giovanni.pizzi at epfl.ch Thu Nov 20 09:16:16 2014 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Thu, 20 Nov 2014 08:16:16 +0000 Subject: [Wannier] wout error by different version and KPOINTS In-Reply-To: <35295BA7BC3D7D45A921BDB8746A03258EAD046B@OC11EXPO29.exchange.mit.edu> References: <35295BA7BC3D7D45A921BDB8746A03258EAD046B@OC11EXPO29.exchange.mit.edu> Message-ID: Dear Menghao Wu, for 1: it is strange that with version 2.0 does not produce those files. Isn't there any error message? The wannier90.x part should be very similar to 1.2. Try contacting the VASP interface developers for more details. Running wannier90.x with 1.2 and then postw90.x of v. 2.0 is not suggested, but may work (at some point I thought to remember that we changed something in the checkpoint file .chk needed by postw90.x to restart, but checking the source code seems to indicate that the file is generated in the same way in the two versions, so it may work). Note however that for some parts of the berry module, you need additional files to be generated, depending on what quantities you want to calculate. The generation of these files must be implemented in the VASP interface, so for this you should refer to the VASP interface developers (they are already implemented in the Quantum ESPRESSO interface). for 2: without further info, this seems to me a problem in the VASP interface in the generation of the kpoints, you should try contacting them (unless someone in this mailing list can be of more help). Best, Giovanni -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 340 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 On 17 Nov 2014, at 17:55, Menghao Wu wrote: Dear Wannier developers & experts, I am working on a number of 2D systems using VASP+Wannier90.x+postw90.x, I tested both 1.2 and 2.0 version and may I ask some questions: 1. Seems only 2.0 version has postw90.x dealing with berry curvature, but as I first run recompiled vasp, it finishes without generating *eig,*mmn files, and if I then run wannier90.x, .werr will show that cannot read from *eig, *mmn files ---in fact no such files are generated. But for wannier90-1.2version, the first step by vasp will generate *eig, *mmn files and everything goes smoothly. So the problem is, will it be ok I first run vasp+ wannier90.x in --1.2 version, and the use postw90.x in --2.0 version? Or is there anyway to solve the problems in the first step that vaspwannier90--2.0.0 cannot generate *eig,*mmn files? 2. Another problem is that I can only set KPOINTS as: Automatic mesh 0 Monkhorst 3 3 1 0.0 0.0 0.0 If I set a denser value like 4 4 1, *wout will show error below: The b-vectors are chosen automatically | Exiting....... kmesh_get_bvector: Not enough bvectors found Is there anyway to solve this problem so I can set a denser grid? I tried increasing search_shells=51, increasing kmesh_tol=0.0035, but still cannot work. Thank you very much and your help is highly appreciated! Best regards Wu _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -------------- next part -------------- An HTML attachment was scrubbed... URL: From guzmanar at cab.cnea.gov.ar Fri Nov 21 22:57:56 2014 From: guzmanar at cab.cnea.gov.ar (robert.guzman) Date: Fri, 21 Nov 2014 18:57:56 -0300 Subject: [Wannier] Incompatibility between Wannier Functions and Hamiltonian Message-ID: <8fb05091a27a804c81ceb914d89568f4@cab.cnea.gov.ar> I am trying to understand the results of wannier90. I looked the Hamiltonian and found that the symmetry of the hoppings are incompatible with the simmetry of the wannier functions. Mi system is graphene with an absorbate and this problem appears around the vecinity of the absorbate. More specifically the problem is the hopping between the absorbate orbital's and the Pz orbitals of graphene. I would like to know in which basis the hamiltonian was written. I dont know if exist an order to run the wannier90 code to get a hamiltonian compatible with the wannier orbitals. I attached my code, I calculated the wannier orbitals, the bands, and the hamiltonian in the same run. First I runned in wannier90.x: num_bands = 154 num_wann = 84 dis_win_min = -26.d0 dis_win_max = 11.d0 dis_froz_min = -3.5d0 dis_froz_max = 0.0d0 dis_num_iter = 50000 num_iter = 50000 num_print_cycles = 10 search_shells = 64 conv_window = 3 guiding_centres = .true. num_guide_cycles = 1 begin Unit_Cell_Cart ang 9.844 0.0000 0.0000 -4.9220 8.52515403 0.0000 0.0000 0.0000 12.0 end Unit_Cell_Cart begin atoms_cart ang C1 1.229841053 0.709179359 5.949551118 C2 0.003577193 1.417300393 5.971868458 C1 0.006453278 2.843322235 5.981616971 C2 -1.229967481 3.553838312 5.971829025 C1 -1.230087047 4.969845443 5.949447950 C2 -2.461079646 5.682654655 5.953819305 C1 -2.460577041 7.102342988 5.941465227 C2 -3.690326679 7.811854582 5.953792147 C1 3.692094571 0.708569867 5.939801486 C2 2.462694369 1.418753377 5.951481237 C1 2.467689321 2.838561588 6.012420305 C2 1.228679112 3.548967457 6.014926017 C1 1.232952473 4.977177166 6.012008170 C2 0.000867285 5.682686605 5.951142664 C1 0.000642173 7.102386194 5.939523436 C2 -1.229932568 7.812781386 5.930948597 C1 6.154256791 0.709329937 5.948937623 C2 4.921410432 1.418883570 5.951696238 C1 4.916283497 2.838706807 6.013721556 C2 3.691912958 3.529553852 6.086993249 C1 3.690871576 4.970687568 6.411918947 C2 2.443425473 5.691968784 6.086288746 C1 2.457366207 7.097708901 6.013074588 C2 1.230338108 7.812030829 5.951324345 C1 8.614084178 0.701792359 5.982359578 C2 7.380585470 1.417354319 5.971609160 C1 7.377633868 2.843368084 5.982465512 C2 6.155355649 3.548972234 6.017453485 C1 6.150769009 4.977154471 6.016715345 C2 4.940071807 5.691778083 6.091799000 C1 4.926577605 7.097574480 6.016512018 C2 3.692016477 7.815626632 6.017107835 F 3.682906044 4.967145771 7.963469359 end atoms_cart begin projections ang c= 1.229841053, -0.000820641, 5.949551118 : s c= 1.844841053, 1.064179359, 5.949551118 : s c= 0.614841053, 1.064179359, 5.949551118 : s c= 0.006453278, 2.133322235, 5.981616971 : s c= 0.621453278, 3.198322235, 5.981616971 : s c= -0.608546722, 3.198322235, 5.981616971 : s c= -1.230087047, 4.259845443, 5.949447950 : s c= -0.615087047, 5.324845443, 5.949447950 : s c= -1.845087047, 5.324845443, 5.949447950 : s c= -2.460577041, 6.392342988, 5.941465227 : s c= -1.845577041, 7.457342988, 5.941465227 : s c= -3.075577041, 7.457342988, 5.941465227 : s c= 3.692094571, -0.001430133, 5.939801486 : s c= 4.307094571, 1.063569867, 5.939801486 : s c= 3.077094571, 1.063569867, 5.939801486 : s c= 2.467689321, 2.128561588, 6.012420305 : s c= 3.082689321, 3.193561588, 6.012420305 : s c= 1.852689321, 3.193561588, 6.012420305 : s c= 1.232952473, 4.267177166, 6.012008170 : s c= 1.847952473, 5.332177166, 6.012008170 : s c= 0.617952473, 5.332177166, 6.012008170 : s c= 0.000642173, 6.392386194, 5.939523436 : s c= 0.615642173, 7.457386194, 5.939523436 : s c= -0.614357827, 7.457386194, 5.939523436 : s c= 6.154256791, -0.000670063, 5.948937623 : s c= 6.769256791, 1.064329937, 5.948937623 : s c= 5.539256791, 1.064329937, 5.948937623 : s c= 4.916283497, 2.128706807, 6.013721556 : s c= 5.531283497, 3.193706807, 6.013721556 : s c= 4.301283497, 3.193706807, 6.013721556 : s c= 3.690871576, 4.260687568, 6.212820252 : s c= 4.305871576, 5.325687568, 6.212820252 : s c= 3.075871576, 5.325687568, 6.212820252 : s c= 2.457366207, 6.387708901, 6.013074588 : s c= 3.072366207, 7.452708901, 6.013074588 : s c= 1.842366207, 7.452708901, 6.013074588 : s c= 8.614084178, -0.008207641, 5.982359578 : s c= 9.229084178, 1.056792359, 5.982359578 : s c= 7.999084178, 1.056792359, 5.982359578 : s c= 7.377633868, 2.133368084, 5.982465512 : s c= 7.992633868, 3.198368084, 5.982465512 : s c= 6.762633868, 3.198368084, 5.982465512 : s c= 6.150769009, 4.267154471, 6.016715345 : s c= 6.765769009, 5.332154471, 6.016715345 : s c= 5.535769009, 5.332154471, 6.016715345 : s c= 4.926577605, 6.387574480, 6.016512018 : s c= 5.541577605, 7.452574480, 6.016512018 : s c= 4.311577605, 7.452574480, 6.016512018 : s c= 1.229841053, 0.709179359, 5.949551118 : pz c= 0.003577193, 1.417300393, 5.971868458 : pz c= 0.006453278, 2.843322235, 5.981616971 : pz c= -1.229967481, 3.553838312, 5.971829025 : pz c= -1.230087047, 4.969845443, 5.949447950 : pz c= -2.461079646, 5.682654655, 5.953819305 : pz c= -2.460577041, 7.102342988, 5.941465227 : pz c= -3.690326679, 7.811854582, 5.953792147 : pz c= 3.692094571, 0.708569867, 5.939801486 : pz c= 2.462694369, 1.418753377, 5.951481237 : pz c= 2.467689321, 2.838561588, 6.012420305 : pz c= 1.228679112, 3.548967457, 6.014926017 : pz c= 1.232952473, 4.977177166, 6.012008170 : pz c= 0.000867285, 5.682686605, 5.951142664 : pz c= 0.000642173, 7.102386194, 5.939523436 : pz c= -1.229932568, 7.812781386, 5.930948597 : pz c= 6.154256791, 0.709329937, 5.948937623 : pz c= 4.921410432, 1.418883570, 5.951696238 : pz c= 4.916283497, 2.838706807, 6.013721556 : pz c= 3.691912958, 3.529553852, 6.086993249 : pz c= 3.690871576, 4.970687568, 6.411918947 : pz c= 2.443425473, 5.691968784, 6.086288746 : pz c= 2.457366207, 7.097708901, 6.013074588 : pz c= 1.230338108, 7.812030829, 5.951324345 : pz c= 8.614084178, 0.701792359, 5.982359578 : pz c= 7.380585470, 1.417354319, 5.971609160 : pz c= 7.377633868, 2.843368084, 5.982465512 : pz c= 6.155355649, 3.548972234, 6.017453485 : pz c= 6.150769009, 4.977154471, 6.016715345 : pz c= 4.940071807, 5.691778083, 6.091799000 : pz c= 4.926577605, 7.097574480, 6.016512018 : pz c= 3.692016477, 7.815626632, 6.017107835 : pz c= 3.682906044, 4.967145771, 7.963469359 : pz c= 3.682906044, 4.967145771, 7.963469359 : s c= 3.682906044, 4.967145771, 7.963469359 : px c= 3.682906044, 4.967145771, 7.963469359 : py end projections mp_grid : 8 8 1 begin kpoints 0.000 0.000 0.000 0.015625 0.125 0.000 0.000 0.015625 0.250 0.000 0.000 0.015625 0.375 0.000 0.000 0.015625 0.500 0.000 0.000 0.015625 0.625 0.000 0.000 0.015625 0.750 0.000 0.000 0.015625 0.875 0.000 0.000 0.015625 0.000 0.125 0.000 0.015625 0.125 0.125 0.000 0.015625 0.250 0.125 0.000 0.015625 0.375 0.125 0.000 0.015625 0.500 0.125 0.000 0.015625 0.625 0.125 0.000 0.015625 0.750 0.125 0.000 0.015625 0.875 0.125 0.000 0.015625 0.000 0.250 0.000 0.015625 0.125 0.250 0.000 0.015625 0.250 0.250 0.000 0.015625 0.375 0.250 0.000 0.015625 0.500 0.250 0.000 0.015625 0.625 0.250 0.000 0.015625 0.750 0.250 0.000 0.015625 0.875 0.250 0.000 0.015625 0.000 0.375 0.000 0.015625 0.125 0.375 0.000 0.015625 0.250 0.375 0.000 0.015625 0.375 0.375 0.000 0.015625 0.500 0.375 0.000 0.015625 0.625 0.375 0.000 0.015625 0.750 0.375 0.000 0.015625 0.875 0.375 0.000 0.015625 0.000 0.500 0.000 0.015625 0.125 0.500 0.000 0.015625 0.250 0.500 0.000 0.015625 0.375 0.500 0.000 0.015625 0.500 0.500 0.000 0.015625 0.625 0.500 0.000 0.015625 0.750 0.500 0.000 0.015625 0.875 0.500 0.000 0.015625 0.000 0.625 0.000 0.015625 0.125 0.625 0.000 0.015625 0.250 0.625 0.000 0.015625 0.375 0.625 0.000 0.015625 0.500 0.625 0.000 0.015625 0.625 0.625 0.000 0.015625 0.750 0.625 0.000 0.015625 0.875 0.625 0.000 0.015625 0.000 0.750 0.000 0.015625 0.125 0.750 0.000 0.015625 0.250 0.750 0.000 0.015625 0.375 0.750 0.000 0.015625 0.500 0.750 0.000 0.015625 0.625 0.750 0.000 0.015625 0.750 0.750 0.000 0.015625 0.875 0.750 0.000 0.015625 0.000 0.875 0.000 0.015625 0.125 0.875 0.000 0.015625 0.250 0.875 0.000 0.015625 0.375 0.875 0.000 0.015625 0.500 0.875 0.000 0.015625 0.625 0.875 0.000 0.015625 0.750 0.875 0.000 0.015625 0.875 0.875 0.000 0.015625 End Kpoints Then I use the pw2wannier90.x after I run one more time the wannier90.x with the same input. and finally I changed the input of the wannier90 by (I added commands to calculate the wannier functions, the bands and the hamiltonian): num_bands = 154 num_wann = 84 dis_win_min = -26.d0 dis_win_max = 11.d0 dis_froz_min = -3.5d0 dis_froz_max = 0.0d0 dis_num_iter = 50000 num_iter = 50000 num_print_cycles = 10 search_shells = 64 conv_window = 3 guiding_centres = .true. num_guide_cycles = 1 begin kpoint_path M1 0.0000000000 0.5000000000 0.0000000000 K1 0.6666666667 -0.3333333333 0.0000000000 K1 0.6666666667 -0.3333333333 0.0000000000 G 0.0000000000 0.0000000000 0.0000000000 G 0.0000000000 0.0000000000 0.0000000000 M1 0.0000000000 0.5000000000 0.0000000000 end kpoint_path begin Unit_Cell_Cart ang 9.844 0.0000 0.0000 -4.9220 8.52515403 0.0000 0.0000 0.0000 12.0 end Unit_Cell_Cart begin atoms_cart ang C1 1.229841053 0.709179359 5.949551118 C2 0.003577193 1.417300393 5.971868458 C1 0.006453278 2.843322235 5.981616971 C2 -1.229967481 3.553838312 5.971829025 C1 -1.230087047 4.969845443 5.949447950 C2 -2.461079646 5.682654655 5.953819305 C1 -2.460577041 7.102342988 5.941465227 C2 -3.690326679 7.811854582 5.953792147 C1 3.692094571 0.708569867 5.939801486 C2 2.462694369 1.418753377 5.951481237 C1 2.467689321 2.838561588 6.012420305 C2 1.228679112 3.548967457 6.014926017 C1 1.232952473 4.977177166 6.012008170 C2 0.000867285 5.682686605 5.951142664 C1 0.000642173 7.102386194 5.939523436 C2 -1.229932568 7.812781386 5.930948597 C1 6.154256791 0.709329937 5.948937623 C2 4.921410432 1.418883570 5.951696238 C1 4.916283497 2.838706807 6.013721556 C2 3.691912958 3.529553852 6.086993249 C1 3.690871576 4.970687568 6.411918947 C2 2.443425473 5.691968784 6.086288746 C1 2.457366207 7.097708901 6.013074588 C2 1.230338108 7.812030829 5.951324345 C1 8.614084178 0.701792359 5.982359578 C2 7.380585470 1.417354319 5.971609160 C1 7.377633868 2.843368084 5.982465512 C2 6.155355649 3.548972234 6.017453485 C1 6.150769009 4.977154471 6.016715345 C2 4.940071807 5.691778083 6.091799000 C1 4.926577605 7.097574480 6.016512018 C2 3.692016477 7.815626632 6.017107835 F 3.682906044 4.967145771 7.963469359 end atoms_cart begin projections ang c= 1.229841053, -0.000820641, 5.949551118 : s c= 1.844841053, 1.064179359, 5.949551118 : s c= 0.614841053, 1.064179359, 5.949551118 : s c= 0.006453278, 2.133322235, 5.981616971 : s c= 0.621453278, 3.198322235, 5.981616971 : s c= -0.608546722, 3.198322235, 5.981616971 : s c= -1.230087047, 4.259845443, 5.949447950 : s c= -0.615087047, 5.324845443, 5.949447950 : s c= -1.845087047, 5.324845443, 5.949447950 : s c= -2.460577041, 6.392342988, 5.941465227 : s c= -1.845577041, 7.457342988, 5.941465227 : s c= -3.075577041, 7.457342988, 5.941465227 : s c= 3.692094571, -0.001430133, 5.939801486 : s c= 4.307094571, 1.063569867, 5.939801486 : s c= 3.077094571, 1.063569867, 5.939801486 : s c= 2.467689321, 2.128561588, 6.012420305 : s c= 3.082689321, 3.193561588, 6.012420305 : s c= 1.852689321, 3.193561588, 6.012420305 : s c= 1.232952473, 4.267177166, 6.012008170 : s c= 1.847952473, 5.332177166, 6.012008170 : s c= 0.617952473, 5.332177166, 6.012008170 : s c= 0.000642173, 6.392386194, 5.939523436 : s c= 0.615642173, 7.457386194, 5.939523436 : s c= -0.614357827, 7.457386194, 5.939523436 : s c= 6.154256791, -0.000670063, 5.948937623 : s c= 6.769256791, 1.064329937, 5.948937623 : s c= 5.539256791, 1.064329937, 5.948937623 : s c= 4.916283497, 2.128706807, 6.013721556 : s c= 5.531283497, 3.193706807, 6.013721556 : s c= 4.301283497, 3.193706807, 6.013721556 : s c= 3.690871576, 4.260687568, 6.212820252 : s c= 4.305871576, 5.325687568, 6.212820252 : s c= 3.075871576, 5.325687568, 6.212820252 : s c= 2.457366207, 6.387708901, 6.013074588 : s c= 3.072366207, 7.452708901, 6.013074588 : s c= 1.842366207, 7.452708901, 6.013074588 : s c= 8.614084178, -0.008207641, 5.982359578 : s c= 9.229084178, 1.056792359, 5.982359578 : s c= 7.999084178, 1.056792359, 5.982359578 : s c= 7.377633868, 2.133368084, 5.982465512 : s c= 7.992633868, 3.198368084, 5.982465512 : s c= 6.762633868, 3.198368084, 5.982465512 : s c= 6.150769009, 4.267154471, 6.016715345 : s c= 6.765769009, 5.332154471, 6.016715345 : s c= 5.535769009, 5.332154471, 6.016715345 : s c= 4.926577605, 6.387574480, 6.016512018 : s c= 5.541577605, 7.452574480, 6.016512018 : s c= 4.311577605, 7.452574480, 6.016512018 : s c= 1.229841053, 0.709179359, 5.949551118 : pz c= 0.003577193, 1.417300393, 5.971868458 : pz c= 0.006453278, 2.843322235, 5.981616971 : pz c= -1.229967481, 3.553838312, 5.971829025 : pz c= -1.230087047, 4.969845443, 5.949447950 : pz c= -2.461079646, 5.682654655, 5.953819305 : pz c= -2.460577041, 7.102342988, 5.941465227 : pz c= -3.690326679, 7.811854582, 5.953792147 : pz c= 3.692094571, 0.708569867, 5.939801486 : pz c= 2.462694369, 1.418753377, 5.951481237 : pz c= 2.467689321, 2.838561588, 6.012420305 : pz c= 1.228679112, 3.548967457, 6.014926017 : pz c= 1.232952473, 4.977177166, 6.012008170 : pz c= 0.000867285, 5.682686605, 5.951142664 : pz c= 0.000642173, 7.102386194, 5.939523436 : pz c= -1.229932568, 7.812781386, 5.930948597 : pz c= 6.154256791, 0.709329937, 5.948937623 : pz c= 4.921410432, 1.418883570, 5.951696238 : pz c= 4.916283497, 2.838706807, 6.013721556 : pz c= 3.691912958, 3.529553852, 6.086993249 : pz c= 3.690871576, 4.970687568, 6.411918947 : pz c= 2.443425473, 5.691968784, 6.086288746 : pz c= 2.457366207, 7.097708901, 6.013074588 : pz c= 1.230338108, 7.812030829, 5.951324345 : pz c= 8.614084178, 0.701792359, 5.982359578 : pz c= 7.380585470, 1.417354319, 5.971609160 : pz c= 7.377633868, 2.843368084, 5.982465512 : pz c= 6.155355649, 3.548972234, 6.017453485 : pz c= 6.150769009, 4.977154471, 6.016715345 : pz c= 4.940071807, 5.691778083, 6.091799000 : pz c= 4.926577605, 7.097574480, 6.016512018 : pz c= 3.692016477, 7.815626632, 6.017107835 : pz c= 3.682906044, 4.967145771, 7.963469359 : pz c= 3.682906044, 4.967145771, 7.963469359 : s c= 3.682906044, 4.967145771, 7.963469359 : px c= 3.682906044, 4.967145771, 7.963469359 : py end projections mp_grid : 8 8 1 begin kpoints 0.000 0.000 0.000 0.015625 0.125 0.000 0.000 0.015625 0.250 0.000 0.000 0.015625 0.375 0.000 0.000 0.015625 0.500 0.000 0.000 0.015625 0.625 0.000 0.000 0.015625 0.750 0.000 0.000 0.015625 0.875 0.000 0.000 0.015625 0.000 0.125 0.000 0.015625 0.125 0.125 0.000 0.015625 0.250 0.125 0.000 0.015625 0.375 0.125 0.000 0.015625 0.500 0.125 0.000 0.015625 0.625 0.125 0.000 0.015625 0.750 0.125 0.000 0.015625 0.875 0.125 0.000 0.015625 0.000 0.250 0.000 0.015625 0.125 0.250 0.000 0.015625 0.250 0.250 0.000 0.015625 0.375 0.250 0.000 0.015625 0.500 0.250 0.000 0.015625 0.625 0.250 0.000 0.015625 0.750 0.250 0.000 0.015625 0.875 0.250 0.000 0.015625 0.000 0.375 0.000 0.015625 0.125 0.375 0.000 0.015625 0.250 0.375 0.000 0.015625 0.375 0.375 0.000 0.015625 0.500 0.375 0.000 0.015625 0.625 0.375 0.000 0.015625 0.750 0.375 0.000 0.015625 0.875 0.375 0.000 0.015625 0.000 0.500 0.000 0.015625 0.125 0.500 0.000 0.015625 0.250 0.500 0.000 0.015625 0.375 0.500 0.000 0.015625 0.500 0.500 0.000 0.015625 0.625 0.500 0.000 0.015625 0.750 0.500 0.000 0.015625 0.875 0.500 0.000 0.015625 0.000 0.625 0.000 0.015625 0.125 0.625 0.000 0.015625 0.250 0.625 0.000 0.015625 0.375 0.625 0.000 0.015625 0.500 0.625 0.000 0.015625 0.625 0.625 0.000 0.015625 0.750 0.625 0.000 0.015625 0.875 0.625 0.000 0.015625 0.000 0.750 0.000 0.015625 0.125 0.750 0.000 0.015625 0.250 0.750 0.000 0.015625 0.375 0.750 0.000 0.015625 0.500 0.750 0.000 0.015625 0.625 0.750 0.000 0.015625 0.750 0.750 0.000 0.015625 0.875 0.750 0.000 0.015625 0.000 0.875 0.000 0.015625 0.125 0.875 0.000 0.015625 0.250 0.875 0.000 0.015625 0.375 0.875 0.000 0.015625 0.500 0.875 0.000 0.015625 0.625 0.875 0.000 0.015625 0.750 0.875 0.000 0.015625 0.875 0.875 0.000 0.015625 End Kpoints restart=default fermi_energy=-1.707311 hr_plot=.true. write_r2mn=.true. bands_plot=.true. wannier_plot = .true. wannier_plot_supercell = 1 And run it in wannier90.x From mabujafar at yahoo.com Sun Nov 23 16:26:02 2014 From: mabujafar at yahoo.com (Mohammed Abujafar) Date: Sun, 23 Nov 2014 15:26:02 +0000 (UTC) Subject: [Wannier] Compilation Message-ID: <1818411488.4264390.1416756362472.JavaMail.yahoo@jws106132.mail.bf1.yahoo.com> Dear Users,I have installed WIEN2k-10 into my PC with ifort-9 compiler.Which wienwannier and wannier90 packages ?are compatible to WIEN2k-10 version? Are?wienwannier and wannier90 implemented in WIEN2k-14 ( the latest version)?Thanks a lot in advance.With best regardsMohammed? -------------- next part -------------- An HTML attachment was scrubbed... URL: From nicola.marzari at epfl.ch Sun Nov 23 16:32:48 2014 From: nicola.marzari at epfl.ch (Nicola Marzari) Date: Sun, 23 Nov 2014 16:32:48 +0100 Subject: [Wannier] Compilation In-Reply-To: <1818411488.4264390.1416756362472.JavaMail.yahoo@jws106132.mail.bf1.yahoo.com> References: <1818411488.4264390.1416756362472.JavaMail.yahoo@jws106132.mail.bf1.yahoo.com> Message-ID: <5471FE20.8090207@epfl.ch> On 23/11/2014 16:26, Mohammed Abujafar wrote: > Dear Users, > I have installed WIEN2k-10 into my PC with ifort-9 compiler.Which > wienwannier and wannier90 packages are compatible to WIEN2k-10 version? > Are wienwannier and wannier90 implemented in WIEN2k-14 ( the latest > version)?Thanks a lot in advance. > With best regards > Mohammed > > Dear Mohammed, it looks like wien2wannier, that you can download from here http://www.wien2k.at/reg_user/unsupported/wien2wannier/ is only compatible with wannier90 1.2 . Ask the developers of wien2wannier if there is an update compatible with wannier90 2.0 . nicola ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL From mabujafar at yahoo.com Sun Nov 23 17:11:36 2014 From: mabujafar at yahoo.com (Mohammed Abujafar) Date: Sun, 23 Nov 2014 16:11:36 +0000 (UTC) Subject: [Wannier] Compilation In-Reply-To: <5471FE20.8090207@epfl.ch> References: <5471FE20.8090207@epfl.ch> Message-ID: <124106173.4293973.1416759096373.JavaMail.yahoo@jws106120.mail.bf1.yahoo.com> Dear Nicola and wannier developers,Thanks a lot to Nicola. I have to download ?wien2wannier_0.97?first and then wannier90.My question is still valid for WIEN2k-14(latest version) if wien2wannier and wannier90 are implemented in it or not.Thanks a lot.With best regardsMohammed On Sunday, November 23, 2014 5:32 PM, Nicola Marzari wrote: On 23/11/2014 16:26, Mohammed Abujafar wrote: > Dear Users, > I have installed WIEN2k-10 into my PC with ifort-9 compiler.Which > wienwannier and wannier90 packages? are compatible to WIEN2k-10 version? > Are wienwannier and wannier90 implemented in WIEN2k-14 ( the latest > version)?Thanks a lot in advance. > With best regards > Mohammed > > Dear Mohammed, it looks like wien2wannier, that you can download from here http://www.wien2k.at/reg_user/unsupported/wien2wannier/ is only compatible with wannier90 1.2 . Ask the developers of wien2wannier if there is an update compatible with wannier90 2.0 . ??? ??? ??? ??? nicola ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL -------------- next part -------------- An HTML attachment was scrubbed... URL: From ustc.scgyer at gmail.com Mon Nov 24 22:44:36 2014 From: ustc.scgyer at gmail.com (xiaochuan Ge) Date: Mon, 24 Nov 2014 16:44:36 -0500 Subject: [Wannier] Constrain to the minimization Message-ID: Dear all, For example I have a conjugated carbon chain ( CH2-(CH)n-CH2) which I expect to show two types of wannier functions: Sigma-like orbitals sitting on carbon-hydrogen and carbon-carbon bonds, and Pi-like orbitals that sits on two carbons. However, it occurs that wannier90 always mixes the Pi-like orbital with one of the sigma-like orbitals in order lower the localization. I understand this may produce more localized orbitals, but the shape of them have less chemical meaning. What I would like to do is to separate the occupied KS orbitals into two manifolds: pi-like orbitals ( they look like the linear combination of Carbon-pz orbital), and the rest. Then when we I rotate the KS orbitals in order to produce Wannier functions I do not mix the orbitals between these two manifolds. I hope I have explained the question clear enough. Has this kind of thing or similar already been considered in wannier90? Would anyone suggest me how to achieve this? Thank you very much. =================== Dr. Xiaochuan Ge (Giovanni) Center for Functional Nanomaterials Brookhaven national laboratory =================== -------------- next part -------------- An HTML attachment was scrubbed... URL: From a.mostofi at imperial.ac.uk Tue Nov 25 00:38:11 2014 From: a.mostofi at imperial.ac.uk (Mostofi, Arash) Date: Mon, 24 Nov 2014 23:38:11 +0000 Subject: [Wannier] Constrain to the minimization In-Reply-To: References: Message-ID: Hi, The maximal localization criterion does result in mixing the occupied pi and sigma manifolds - there is a discussion in Sec III.A of Rev Mod Phys 84, 1419 (2012). You can usually achieve separation at the expense of also including the unoccupied pi* manifold to give you an atom-centred and partly-occupied pz orbital on each C and a bond-centred sigma orbital on each C-H and C-C bond. Best wishes, Arash ? Dr Arash Mostofi ? www.mostofigroup.org Imperial College London Director, Thomas Young Centre @Imperial Assistant Director, CDT in Theory & Simulation of Materials Warden, Wilkinson & Weeks Hall On 24 Nov 2014, at 21:44, xiaochuan Ge > wrote: Dear all, For example I have a conjugated carbon chain ( CH2-(CH)n-CH2) which I expect to show two types of wannier functions: Sigma-like orbitals sitting on carbon-hydrogen and carbon-carbon bonds, and Pi-like orbitals that sits on two carbons. However, it occurs that wannier90 always mixes the Pi-like orbital with one of the sigma-like orbitals in order lower the localization. I understand this may produce more localized orbitals, but the shape of them have less chemical meaning. What I would like to do is to separate the occupied KS orbitals into two manifolds: pi-like orbitals ( they look like the linear combination of Carbon-pz orbital), and the rest. Then when we I rotate the KS orbitals in order to produce Wannier functions I do not mix the orbitals between these two manifolds. I hope I have explained the question clear enough. Has this kind of thing or similar already been considered in wannier90? Would anyone suggest me how to achieve this? Thank you very much. =================== Dr. Xiaochuan Ge (Giovanni) Center for Functional Nanomaterials Brookhaven national laboratory =================== _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -------------- next part -------------- An HTML attachment was scrubbed... URL: From guzmanar at cab.cnea.gov.ar Thu Nov 27 13:55:49 2014 From: guzmanar at cab.cnea.gov.ar (robert.guzman) Date: Thu, 27 Nov 2014 09:55:49 -0300 Subject: [Wannier] Fwd: Incompatibility between Wannier Functions and Hamiltonian Message-ID: <147e3ed0d42871e4c3afefc2d56dac70@cab.cnea.gov.ar> Hi everyone. I solved my problem. I made the calculation one more time, but in this case firstly I calculate the wannier functions, only the wannier functions. After that I changed the keys in order to calculate the bands and the hamiltonian, only the bands an the hamiltonian (Here I extracted "wannier_plot = .true." and "wannier_plot_supercell = 1). In this case the simetry of the wannier functions was consistently with the value of the locals hoppings. Best Regards Mgter. R. M. Guzm?n A. Insituto Balseiro. Argentina. -------- Original Message -------- Asunto: [Wannier] Incompatibility between Wannier Functions and Hamiltonian Fecha: 2014-11-21 18:57 Remitente: "robert.guzman" Destinatario: wannier at quantum-espresso.org I am trying to understand the results of wannier90. I looked the Hamiltonian and found that the symmetry of the hoppings are incompatible with the simmetry of the wannier functions. Mi system is graphene with an absorbate and this problem appears around the vecinity of the absorbate. More specifically the problem is the hopping between the absorbate orbital's and the Pz orbitals of graphene. I would like to know in which basis the hamiltonian was written. I dont know if exist an order to run the wannier90 code to get a hamiltonian compatible with the wannier orbitals. I attached my code, I calculated the wannier orbitals, the bands, and the hamiltonian in the same run. First I runned in wannier90.x: num_bands = 154 num_wann = 84 dis_win_min = -26.d0 dis_win_max = 11.d0 dis_froz_min = -3.5d0 dis_froz_max = 0.0d0 dis_num_iter = 50000 num_iter = 50000 num_print_cycles = 10 search_shells = 64 conv_window = 3 guiding_centres = .true. num_guide_cycles = 1 begin Unit_Cell_Cart ang 9.844 0.0000 0.0000 -4.9220 8.52515403 0.0000 0.0000 0.0000 12.0 end Unit_Cell_Cart begin atoms_cart ang C1 1.229841053 0.709179359 5.949551118 C2 0.003577193 1.417300393 5.971868458 C1 0.006453278 2.843322235 5.981616971 C2 -1.229967481 3.553838312 5.971829025 C1 -1.230087047 4.969845443 5.949447950 C2 -2.461079646 5.682654655 5.953819305 C1 -2.460577041 7.102342988 5.941465227 C2 -3.690326679 7.811854582 5.953792147 C1 3.692094571 0.708569867 5.939801486 C2 2.462694369 1.418753377 5.951481237 C1 2.467689321 2.838561588 6.012420305 C2 1.228679112 3.548967457 6.014926017 C1 1.232952473 4.977177166 6.012008170 C2 0.000867285 5.682686605 5.951142664 C1 0.000642173 7.102386194 5.939523436 C2 -1.229932568 7.812781386 5.930948597 C1 6.154256791 0.709329937 5.948937623 C2 4.921410432 1.418883570 5.951696238 C1 4.916283497 2.838706807 6.013721556 C2 3.691912958 3.529553852 6.086993249 C1 3.690871576 4.970687568 6.411918947 C2 2.443425473 5.691968784 6.086288746 C1 2.457366207 7.097708901 6.013074588 C2 1.230338108 7.812030829 5.951324345 C1 8.614084178 0.701792359 5.982359578 C2 7.380585470 1.417354319 5.971609160 C1 7.377633868 2.843368084 5.982465512 C2 6.155355649 3.548972234 6.017453485 C1 6.150769009 4.977154471 6.016715345 C2 4.940071807 5.691778083 6.091799000 C1 4.926577605 7.097574480 6.016512018 C2 3.692016477 7.815626632 6.017107835 F 3.682906044 4.967145771 7.963469359 end atoms_cart begin projections ang c= 1.229841053, -0.000820641, 5.949551118 : s c= 1.844841053, 1.064179359, 5.949551118 : s c= 0.614841053, 1.064179359, 5.949551118 : s c= 0.006453278, 2.133322235, 5.981616971 : s c= 0.621453278, 3.198322235, 5.981616971 : s c= -0.608546722, 3.198322235, 5.981616971 : s c= -1.230087047, 4.259845443, 5.949447950 : s c= -0.615087047, 5.324845443, 5.949447950 : s c= -1.845087047, 5.324845443, 5.949447950 : s c= -2.460577041, 6.392342988, 5.941465227 : s c= -1.845577041, 7.457342988, 5.941465227 : s c= -3.075577041, 7.457342988, 5.941465227 : s c= 3.692094571, -0.001430133, 5.939801486 : s c= 4.307094571, 1.063569867, 5.939801486 : s c= 3.077094571, 1.063569867, 5.939801486 : s c= 2.467689321, 2.128561588, 6.012420305 : s c= 3.082689321, 3.193561588, 6.012420305 : s c= 1.852689321, 3.193561588, 6.012420305 : s c= 1.232952473, 4.267177166, 6.012008170 : s c= 1.847952473, 5.332177166, 6.012008170 : s c= 0.617952473, 5.332177166, 6.012008170 : s c= 0.000642173, 6.392386194, 5.939523436 : s c= 0.615642173, 7.457386194, 5.939523436 : s c= -0.614357827, 7.457386194, 5.939523436 : s c= 6.154256791, -0.000670063, 5.948937623 : s c= 6.769256791, 1.064329937, 5.948937623 : s c= 5.539256791, 1.064329937, 5.948937623 : s c= 4.916283497, 2.128706807, 6.013721556 : s c= 5.531283497, 3.193706807, 6.013721556 : s c= 4.301283497, 3.193706807, 6.013721556 : s c= 3.690871576, 4.260687568, 6.212820252 : s c= 4.305871576, 5.325687568, 6.212820252 : s c= 3.075871576, 5.325687568, 6.212820252 : s c= 2.457366207, 6.387708901, 6.013074588 : s c= 3.072366207, 7.452708901, 6.013074588 : s c= 1.842366207, 7.452708901, 6.013074588 : s c= 8.614084178, -0.008207641, 5.982359578 : s c= 9.229084178, 1.056792359, 5.982359578 : s c= 7.999084178, 1.056792359, 5.982359578 : s c= 7.377633868, 2.133368084, 5.982465512 : s c= 7.992633868, 3.198368084, 5.982465512 : s c= 6.762633868, 3.198368084, 5.982465512 : s c= 6.150769009, 4.267154471, 6.016715345 : s c= 6.765769009, 5.332154471, 6.016715345 : s c= 5.535769009, 5.332154471, 6.016715345 : s c= 4.926577605, 6.387574480, 6.016512018 : s c= 5.541577605, 7.452574480, 6.016512018 : s c= 4.311577605, 7.452574480, 6.016512018 : s c= 1.229841053, 0.709179359, 5.949551118 : pz c= 0.003577193, 1.417300393, 5.971868458 : pz c= 0.006453278, 2.843322235, 5.981616971 : pz c= -1.229967481, 3.553838312, 5.971829025 : pz c= -1.230087047, 4.969845443, 5.949447950 : pz c= -2.461079646, 5.682654655, 5.953819305 : pz c= -2.460577041, 7.102342988, 5.941465227 : pz c= -3.690326679, 7.811854582, 5.953792147 : pz c= 3.692094571, 0.708569867, 5.939801486 : pz c= 2.462694369, 1.418753377, 5.951481237 : pz c= 2.467689321, 2.838561588, 6.012420305 : pz c= 1.228679112, 3.548967457, 6.014926017 : pz c= 1.232952473, 4.977177166, 6.012008170 : pz c= 0.000867285, 5.682686605, 5.951142664 : pz c= 0.000642173, 7.102386194, 5.939523436 : pz c= -1.229932568, 7.812781386, 5.930948597 : pz c= 6.154256791, 0.709329937, 5.948937623 : pz c= 4.921410432, 1.418883570, 5.951696238 : pz c= 4.916283497, 2.838706807, 6.013721556 : pz c= 3.691912958, 3.529553852, 6.086993249 : pz c= 3.690871576, 4.970687568, 6.411918947 : pz c= 2.443425473, 5.691968784, 6.086288746 : pz c= 2.457366207, 7.097708901, 6.013074588 : pz c= 1.230338108, 7.812030829, 5.951324345 : pz c= 8.614084178, 0.701792359, 5.982359578 : pz c= 7.380585470, 1.417354319, 5.971609160 : pz c= 7.377633868, 2.843368084, 5.982465512 : pz c= 6.155355649, 3.548972234, 6.017453485 : pz c= 6.150769009, 4.977154471, 6.016715345 : pz c= 4.940071807, 5.691778083, 6.091799000 : pz c= 4.926577605, 7.097574480, 6.016512018 : pz c= 3.692016477, 7.815626632, 6.017107835 : pz c= 3.682906044, 4.967145771, 7.963469359 : pz c= 3.682906044, 4.967145771, 7.963469359 : s c= 3.682906044, 4.967145771, 7.963469359 : px c= 3.682906044, 4.967145771, 7.963469359 : py end projections mp_grid : 8 8 1 begin kpoints 0.000 0.000 0.000 0.015625 0.125 0.000 0.000 0.015625 0.250 0.000 0.000 0.015625 0.375 0.000 0.000 0.015625 0.500 0.000 0.000 0.015625 0.625 0.000 0.000 0.015625 0.750 0.000 0.000 0.015625 0.875 0.000 0.000 0.015625 0.000 0.125 0.000 0.015625 0.125 0.125 0.000 0.015625 0.250 0.125 0.000 0.015625 0.375 0.125 0.000 0.015625 0.500 0.125 0.000 0.015625 0.625 0.125 0.000 0.015625 0.750 0.125 0.000 0.015625 0.875 0.125 0.000 0.015625 0.000 0.250 0.000 0.015625 0.125 0.250 0.000 0.015625 0.250 0.250 0.000 0.015625 0.375 0.250 0.000 0.015625 0.500 0.250 0.000 0.015625 0.625 0.250 0.000 0.015625 0.750 0.250 0.000 0.015625 0.875 0.250 0.000 0.015625 0.000 0.375 0.000 0.015625 0.125 0.375 0.000 0.015625 0.250 0.375 0.000 0.015625 0.375 0.375 0.000 0.015625 0.500 0.375 0.000 0.015625 0.625 0.375 0.000 0.015625 0.750 0.375 0.000 0.015625 0.875 0.375 0.000 0.015625 0.000 0.500 0.000 0.015625 0.125 0.500 0.000 0.015625 0.250 0.500 0.000 0.015625 0.375 0.500 0.000 0.015625 0.500 0.500 0.000 0.015625 0.625 0.500 0.000 0.015625 0.750 0.500 0.000 0.015625 0.875 0.500 0.000 0.015625 0.000 0.625 0.000 0.015625 0.125 0.625 0.000 0.015625 0.250 0.625 0.000 0.015625 0.375 0.625 0.000 0.015625 0.500 0.625 0.000 0.015625 0.625 0.625 0.000 0.015625 0.750 0.625 0.000 0.015625 0.875 0.625 0.000 0.015625 0.000 0.750 0.000 0.015625 0.125 0.750 0.000 0.015625 0.250 0.750 0.000 0.015625 0.375 0.750 0.000 0.015625 0.500 0.750 0.000 0.015625 0.625 0.750 0.000 0.015625 0.750 0.750 0.000 0.015625 0.875 0.750 0.000 0.015625 0.000 0.875 0.000 0.015625 0.125 0.875 0.000 0.015625 0.250 0.875 0.000 0.015625 0.375 0.875 0.000 0.015625 0.500 0.875 0.000 0.015625 0.625 0.875 0.000 0.015625 0.750 0.875 0.000 0.015625 0.875 0.875 0.000 0.015625 End Kpoints Then I use the pw2wannier90.x after I run one more time the wannier90.x with the same input. and finally I changed the input of the wannier90 by (I added commands to calculate the wannier functions, the bands and the hamiltonian): num_bands = 154 num_wann = 84 dis_win_min = -26.d0 dis_win_max = 11.d0 dis_froz_min = -3.5d0 dis_froz_max = 0.0d0 dis_num_iter = 50000 num_iter = 50000 num_print_cycles = 10 search_shells = 64 conv_window = 3 guiding_centres = .true. num_guide_cycles = 1 begin kpoint_path M1 0.0000000000 0.5000000000 0.0000000000 K1 0.6666666667 -0.3333333333 0.0000000000 K1 0.6666666667 -0.3333333333 0.0000000000 G 0.0000000000 0.0000000000 0.0000000000 G 0.0000000000 0.0000000000 0.0000000000 M1 0.0000000000 0.5000000000 0.0000000000 end kpoint_path begin Unit_Cell_Cart ang 9.844 0.0000 0.0000 -4.9220 8.52515403 0.0000 0.0000 0.0000 12.0 end Unit_Cell_Cart begin atoms_cart ang C1 1.229841053 0.709179359 5.949551118 C2 0.003577193 1.417300393 5.971868458 C1 0.006453278 2.843322235 5.981616971 C2 -1.229967481 3.553838312 5.971829025 C1 -1.230087047 4.969845443 5.949447950 C2 -2.461079646 5.682654655 5.953819305 C1 -2.460577041 7.102342988 5.941465227 C2 -3.690326679 7.811854582 5.953792147 C1 3.692094571 0.708569867 5.939801486 C2 2.462694369 1.418753377 5.951481237 C1 2.467689321 2.838561588 6.012420305 C2 1.228679112 3.548967457 6.014926017 C1 1.232952473 4.977177166 6.012008170 C2 0.000867285 5.682686605 5.951142664 C1 0.000642173 7.102386194 5.939523436 C2 -1.229932568 7.812781386 5.930948597 C1 6.154256791 0.709329937 5.948937623 C2 4.921410432 1.418883570 5.951696238 C1 4.916283497 2.838706807 6.013721556 C2 3.691912958 3.529553852 6.086993249 C1 3.690871576 4.970687568 6.411918947 C2 2.443425473 5.691968784 6.086288746 C1 2.457366207 7.097708901 6.013074588 C2 1.230338108 7.812030829 5.951324345 C1 8.614084178 0.701792359 5.982359578 C2 7.380585470 1.417354319 5.971609160 C1 7.377633868 2.843368084 5.982465512 C2 6.155355649 3.548972234 6.017453485 C1 6.150769009 4.977154471 6.016715345 C2 4.940071807 5.691778083 6.091799000 C1 4.926577605 7.097574480 6.016512018 C2 3.692016477 7.815626632 6.017107835 F 3.682906044 4.967145771 7.963469359 end atoms_cart begin projections ang c= 1.229841053, -0.000820641, 5.949551118 : s c= 1.844841053, 1.064179359, 5.949551118 : s c= 0.614841053, 1.064179359, 5.949551118 : s c= 0.006453278, 2.133322235, 5.981616971 : s c= 0.621453278, 3.198322235, 5.981616971 : s c= -0.608546722, 3.198322235, 5.981616971 : s c= -1.230087047, 4.259845443, 5.949447950 : s c= -0.615087047, 5.324845443, 5.949447950 : s c= -1.845087047, 5.324845443, 5.949447950 : s c= -2.460577041, 6.392342988, 5.941465227 : s c= -1.845577041, 7.457342988, 5.941465227 : s c= -3.075577041, 7.457342988, 5.941465227 : s c= 3.692094571, -0.001430133, 5.939801486 : s c= 4.307094571, 1.063569867, 5.939801486 : s c= 3.077094571, 1.063569867, 5.939801486 : s c= 2.467689321, 2.128561588, 6.012420305 : s c= 3.082689321, 3.193561588, 6.012420305 : s c= 1.852689321, 3.193561588, 6.012420305 : s c= 1.232952473, 4.267177166, 6.012008170 : s c= 1.847952473, 5.332177166, 6.012008170 : s c= 0.617952473, 5.332177166, 6.012008170 : s c= 0.000642173, 6.392386194, 5.939523436 : s c= 0.615642173, 7.457386194, 5.939523436 : s c= -0.614357827, 7.457386194, 5.939523436 : s c= 6.154256791, -0.000670063, 5.948937623 : s c= 6.769256791, 1.064329937, 5.948937623 : s c= 5.539256791, 1.064329937, 5.948937623 : s c= 4.916283497, 2.128706807, 6.013721556 : s c= 5.531283497, 3.193706807, 6.013721556 : s c= 4.301283497, 3.193706807, 6.013721556 : s c= 3.690871576, 4.260687568, 6.212820252 : s c= 4.305871576, 5.325687568, 6.212820252 : s c= 3.075871576, 5.325687568, 6.212820252 : s c= 2.457366207, 6.387708901, 6.013074588 : s c= 3.072366207, 7.452708901, 6.013074588 : s c= 1.842366207, 7.452708901, 6.013074588 : s c= 8.614084178, -0.008207641, 5.982359578 : s c= 9.229084178, 1.056792359, 5.982359578 : s c= 7.999084178, 1.056792359, 5.982359578 : s c= 7.377633868, 2.133368084, 5.982465512 : s c= 7.992633868, 3.198368084, 5.982465512 : s c= 6.762633868, 3.198368084, 5.982465512 : s c= 6.150769009, 4.267154471, 6.016715345 : s c= 6.765769009, 5.332154471, 6.016715345 : s c= 5.535769009, 5.332154471, 6.016715345 : s c= 4.926577605, 6.387574480, 6.016512018 : s c= 5.541577605, 7.452574480, 6.016512018 : s c= 4.311577605, 7.452574480, 6.016512018 : s c= 1.229841053, 0.709179359, 5.949551118 : pz c= 0.003577193, 1.417300393, 5.971868458 : pz c= 0.006453278, 2.843322235, 5.981616971 : pz c= -1.229967481, 3.553838312, 5.971829025 : pz c= -1.230087047, 4.969845443, 5.949447950 : pz c= -2.461079646, 5.682654655, 5.953819305 : pz c= -2.460577041, 7.102342988, 5.941465227 : pz c= -3.690326679, 7.811854582, 5.953792147 : pz c= 3.692094571, 0.708569867, 5.939801486 : pz c= 2.462694369, 1.418753377, 5.951481237 : pz c= 2.467689321, 2.838561588, 6.012420305 : pz c= 1.228679112, 3.548967457, 6.014926017 : pz c= 1.232952473, 4.977177166, 6.012008170 : pz c= 0.000867285, 5.682686605, 5.951142664 : pz c= 0.000642173, 7.102386194, 5.939523436 : pz c= -1.229932568, 7.812781386, 5.930948597 : pz c= 6.154256791, 0.709329937, 5.948937623 : pz c= 4.921410432, 1.418883570, 5.951696238 : pz c= 4.916283497, 2.838706807, 6.013721556 : pz c= 3.691912958, 3.529553852, 6.086993249 : pz c= 3.690871576, 4.970687568, 6.411918947 : pz c= 2.443425473, 5.691968784, 6.086288746 : pz c= 2.457366207, 7.097708901, 6.013074588 : pz c= 1.230338108, 7.812030829, 5.951324345 : pz c= 8.614084178, 0.701792359, 5.982359578 : pz c= 7.380585470, 1.417354319, 5.971609160 : pz c= 7.377633868, 2.843368084, 5.982465512 : pz c= 6.155355649, 3.548972234, 6.017453485 : pz c= 6.150769009, 4.977154471, 6.016715345 : pz c= 4.940071807, 5.691778083, 6.091799000 : pz c= 4.926577605, 7.097574480, 6.016512018 : pz c= 3.692016477, 7.815626632, 6.017107835 : pz c= 3.682906044, 4.967145771, 7.963469359 : pz c= 3.682906044, 4.967145771, 7.963469359 : s c= 3.682906044, 4.967145771, 7.963469359 : px c= 3.682906044, 4.967145771, 7.963469359 : py end projections mp_grid : 8 8 1 begin kpoints 0.000 0.000 0.000 0.015625 0.125 0.000 0.000 0.015625 0.250 0.000 0.000 0.015625 0.375 0.000 0.000 0.015625 0.500 0.000 0.000 0.015625 0.625 0.000 0.000 0.015625 0.750 0.000 0.000 0.015625 0.875 0.000 0.000 0.015625 0.000 0.125 0.000 0.015625 0.125 0.125 0.000 0.015625 0.250 0.125 0.000 0.015625 0.375 0.125 0.000 0.015625 0.500 0.125 0.000 0.015625 0.625 0.125 0.000 0.015625 0.750 0.125 0.000 0.015625 0.875 0.125 0.000 0.015625 0.000 0.250 0.000 0.015625 0.125 0.250 0.000 0.015625 0.250 0.250 0.000 0.015625 0.375 0.250 0.000 0.015625 0.500 0.250 0.000 0.015625 0.625 0.250 0.000 0.015625 0.750 0.250 0.000 0.015625 0.875 0.250 0.000 0.015625 0.000 0.375 0.000 0.015625 0.125 0.375 0.000 0.015625 0.250 0.375 0.000 0.015625 0.375 0.375 0.000 0.015625 0.500 0.375 0.000 0.015625 0.625 0.375 0.000 0.015625 0.750 0.375 0.000 0.015625 0.875 0.375 0.000 0.015625 0.000 0.500 0.000 0.015625 0.125 0.500 0.000 0.015625 0.250 0.500 0.000 0.015625 0.375 0.500 0.000 0.015625 0.500 0.500 0.000 0.015625 0.625 0.500 0.000 0.015625 0.750 0.500 0.000 0.015625 0.875 0.500 0.000 0.015625 0.000 0.625 0.000 0.015625 0.125 0.625 0.000 0.015625 0.250 0.625 0.000 0.015625 0.375 0.625 0.000 0.015625 0.500 0.625 0.000 0.015625 0.625 0.625 0.000 0.015625 0.750 0.625 0.000 0.015625 0.875 0.625 0.000 0.015625 0.000 0.750 0.000 0.015625 0.125 0.750 0.000 0.015625 0.250 0.750 0.000 0.015625 0.375 0.750 0.000 0.015625 0.500 0.750 0.000 0.015625 0.625 0.750 0.000 0.015625 0.750 0.750 0.000 0.015625 0.875 0.750 0.000 0.015625 0.000 0.875 0.000 0.015625 0.125 0.875 0.000 0.015625 0.250 0.875 0.000 0.015625 0.375 0.875 0.000 0.015625 0.500 0.875 0.000 0.015625 0.625 0.875 0.000 0.015625 0.750 0.875 0.000 0.015625 0.875 0.875 0.000 0.015625 End Kpoints restart=default fermi_energy=-1.707311 hr_plot=.true. write_r2mn=.true. bands_plot=.true. wannier_plot = .true. wannier_plot_supercell = 1 And run it in wannier90.x _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier From guzmanar at cab.cnea.gov.ar Thu Nov 27 13:56:35 2014 From: guzmanar at cab.cnea.gov.ar (robert.guzman) Date: Thu, 27 Nov 2014 09:56:35 -0300 Subject: [Wannier] No space left on device Message-ID: <2698a524aaed9ee997b7a95c341145f0@cab.cnea.gov.ar> Dear users and owners of wannier90. To plot the wannier functions is necessary to obtain the UNK archives. Someone of yours know if is possible to reduce the size of the archive UNK? I used 4 pools in pw2wannier90.x The last message in my calculation was: forrtl: No space left on device forrtl: severe (38): error during write, unit 98, file /state/partition1/25931.1.utopia/UNK00037.1 Best Regards. Mgter. R. M. Guzm?n A. Insituto Balseiro. Argentina. From shucheng at xtu.edu.cn Sat Nov 29 14:46:12 2014 From: shucheng at xtu.edu.cn (=?utf-8?B?6IiS5Z+O?=) Date: Sat, 29 Nov 2014 21:46:12 +0800 Subject: [Wannier] About chern number Message-ID: Dear Wannier developers,I am wandering that can I get chern number by integrating berry curvature over the first Brillouin zone ? I need some suggestion, please.SincerelyCHENG SHU -------------- next part -------------- An HTML attachment was scrubbed... URL: